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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 175591-17-0, (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentan-1-amine hydrochloride, (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentanamine hydrochloride, Bph1eom45f, 3(3-methoxyphenyl)-n,n,2-trimethyl pentane-1-amine hydrochloride, (2r,3r)-, (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentan-1-amine;hydrochloride

Molecular Formula

C₁₅H₂₆ClNO

Molecular Weight

271.82 g/mol

InChI Key

XKSJVTDZSYZBGF-SBKWZQTDSA-N

FDA UNII

BPH1EOM45F

1 2D Structure

Benzenepropanamine G-Ethyl-3-Methoxy-N-N-B-Trimethyl-Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride

2.1.2 InChI

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

2.1.3 InChI Key

XKSJVTDZSYZBGF-SBKWZQTDSA-N

2.1.4 Canonical SMILES

CCC(C1=CC(=CC=C1)OC)C(C)CN(C)C.Cl

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

BPH1EOM45F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 175591-17-0

2. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentan-1-amine Hydrochloride

3. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentanamine Hydrochloride

4. Bph1eom45f

5. 3(3-methoxyphenyl)-n,n,2-trimethyl Pentane-1-amine Hydrochloride, (2r,3r)-

6. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentan-1-amine;hydrochloride

7. (betar,gammar)-gamma-ethyl-3-methoxy-n,n,beta-trimethylbenzenepropanamine Hydrochloride

8. Unii-bph1eom45f

9. Schembl733827

10. Dtxsid10170001

11. Cs-m1896

12. Mfcd16039222

13. (2r, 3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentan-1-amine Hydrochloride

14. Akos015901595

15. Benzenepropanamine, Gamma-ethyl-3-methoxy-n,n,beta-trimethyl-, Hydrochloride (1:1), (betar,gammar)-

16. Q27274794

17. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethyl-pentanamine Hcl

18. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentanamine Hcl

19. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentan-1-amine Hcl

20. (2r,3r)-[3-(3-methoxy Phenyl)-2-methyl Pentyl]dimethylamine Hydrochloride

21. Benzenepropanamine, .gamma.-ethyl-3-methoxy-n,n,.beta.-trimethyl-, Hydrochloride (1:1), (.beta.r,.gamma.r)-

2.4 Create Date

2008-05-19

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₆ClNO
Molecular Weight	271.82 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	271.1702921 g/mol
Monoisotopic Mass	271.1702921 g/mol
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	205
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2