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3(3-Methoxyphenyl)-N,N,2-trimethyl pentane-1-amine hydrochloride, (2R,3R)-
175591-17-0 | DTXSID10170001

Searched by CAS-RN: Found 1 result for '175591-17-0'.

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Intrinsic Properties

Molecular Formula: C15H26ClNO

Average Mass: 271.83 g/mol

Monoisotopic Mass: 271.170292 g/mol

Structural Identifiers

IUPAC Name: (2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethylpentan-1-amine--hydrogen chloride (1/1)

SMILES: Cl.CC[C@H]([C@@H](C)CN(C)C)C1=CC(OC)=CC=C1

InChI String: InChI=1S/C15H25NO.ClH/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5;/h7-10,12,15H,6,11H2,1-5H3;1H/t12-,15+;/m0./s1

InChIKey: XKSJVTDZSYZBGF-SBKWZQTDSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10170001 (accessed May 25, 2018), 3(3-Methoxyphenyl)-N,N,2-trimethyl pentane-1-amine hydrochloride, (2R,3R)-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.94 (4)

-

3.01

-

1.87 to 3.87

-

Water Solubility

-

1.18e-02 (3)

-

1.17e-03

-

2.63e-04 to 3.40e-02

mol/L

Density

-

0.95 (2)

-

0.95

-

9.28e-01 to 9.72e-01

g/cm^3

Flash Point

-

114 (2)

-

114

-

91.2 to 137

°C

Melting Point

-

82.3 (3)

-

48.1

-

35.4 to 163

°C

Boiling Point

-

287 (4)

-

286

-

269 to 309

°C

Surface Tension

-

30.6 (2)

-

30.6

-

29.8 to 31.5

dyn/cm

Thermal Conductivity

-

134 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.19e-03 (4)

-

4.02e-04

-

3.46e-05 to 3.94e-03

mmHg

Viscosity

-

11.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.44 (1)

- - - - -

Henry's Law

-

2.03e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

74.0 (1)

- - - -

cm^3

Molar Volume

-

254 (1)

- - - -

cm^3

Polarizability

-

29.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.94 (4)

3.01

1.87 to 3.87

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.74

Not Available

Available

ACD/Labs Consensus

3.28

Not Available

Not Available

ACD/Labs

3.87

Not Available

Not Available

OPERA

1.87

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.18e-02 (3)

1.17e-03

2.63e-04 to 3.40e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.40e-02 mol/L

Not Available

Available

OPERA

2.63e-04 mol/L

OPERA Model Report

Available

TEST

1.17e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

0.95 (2)

0.95

9.28e-01 to 9.72e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.28e-01 g/cm^3

Not Available

Not Available

TEST

9.72e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

114 (2)

114

91.2 to 137

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.2 °C

Not Available

Not Available

TEST

137 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

82.3 (3)

48.1

35.4 to 163

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

35.4 °C

Not Available

Available

OPERA

163 °C

OPERA Model Report

Available

TEST

48.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

287 (4)

286

269 to 309

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

269 °C

Not Available

Available

ACD/Labs

309 °C

Not Available

Not Available

OPERA

281 °C

OPERA Model Report

Available

TEST

291 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

30.6 (2)

30.6

29.8 to 31.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.5 dyn/cm

Not Available

Not Available

TEST

29.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

134 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

134 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.19e-03 (4)

4.02e-04

3.46e-05 to 3.94e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.43e-04 mmHg

Not Available

Available

ACD/Labs

6.61e-04 mmHg

Not Available

Not Available

OPERA

3.94e-03 mmHg

OPERA Model Report

Available

TEST

3.46e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

11.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

11.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.44 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.44

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.03e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.03e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

254 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

565 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.67e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.88 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.16 (1)

- - - -

days

Bioconcentration Factor

-

243 (3)

-

100

-

89.3 to 541

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

565 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

565 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.67e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.67e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.88 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.16 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.16 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

243 (3)

100

89.3 to 541

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

541

Not Available

Available

OPERA

100

OPERA Model Report

Available

TEST

89.3

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3(3-Methoxyphenyl)-N,N,2-trimethyl pentane-1-amine hydrochloride, (2R,3R)-
(2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethylpentan-1-amine--hydrogen chloride (1/1)
Benzenepropanamine, gamma-ethyl-3-methoxy-N,N,beta-trimethyl-, (betaR,gammaR)-, hydrochloride (1:1)
175591-17-0 Active CAS-RN
UNII-BPH1EOM45F FDA Registry Number
Benzenepropanamine, gamma-ethyl-3-methoxy-N,N,beta-trimethyl-, hydrochloride (1:1), (betaR,gammaR)-
(2R,3R)-3(3-Methoxyphenyl)-N,N,2-trimethyl pentane-1-amine hydrochloride
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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