CAS 175591-22-7

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1 Suppliers, 1 End Use APIs, 6 Related Intermediates

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1 End Use APIs
6 Related Intermediates

Chemistry

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Also known as: 175591-22-7, Benzenepropanamine, gamma-ethyl-3-methoxy-n,n,beta-trimethyl-, (betar,gammar)-, 8dwg2ghs0o, (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethyl-pentanamine, (2r,3r)-3(3-methoxyphenyl)-n,n,2-trimethyl pentane-1-amine, 3(3-methoxyphenyl)-n,n,2-trimethyl pentane-1-amine, (2r,3r)-

Molecular Formula

C₁₅H₂₅NO

Molecular Weight

235.36 g/mol

InChI Key

JKVBTSJLQLSTHJ-SWLSCSKDSA-N

FDA UNII

8DWG2GHS0O

1 2D Structure

CAS 175591-22-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C15H25NO/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/t12-,15+/m0/s1

2.1.3 InChI Key

JKVBTSJLQLSTHJ-SWLSCSKDSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

8DWG2GHS0O

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 175591-22-7

2. Benzenepropanamine, Gamma-ethyl-3-methoxy-n,n,beta-trimethyl-, (betar,gammar)-

3. 8dwg2ghs0o

4. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethyl-pentanamine

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

6. 3(3-methoxyphenyl)-n,n,2-trimethyl Pentane-1-amine, (2r,3r)-

7. 809282-13-1

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

9. Unii-8dwg2ghs0o

10. Schembl269429

11. Dtxsid70170002

12. Cs-m0019

13. Mfcd16039221

14. Zinc34428740

15. Akos015901620

16. Ac-25872

17. As-40717

18. 591b227

19. A852285

20. J-501794

21. Q27270237

22. (2r,3r)-3-(3-methoxyphenyl)-n,n,2-trimethylpentanamine

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

24. (2r,3r)-[3-(3-methoxy-phenyl)-2-methyl-pentyl]-dimethylamine

25. (-)-(2r,3r)-[3-(3-methoxyphenyl)-2-methylpentyl]-dimethylamine

26. (betar,gammar)-gamma-ethyl-n,n,beta-trimethyl-3-methoxybenzenepropanamine

27. Benzenepropanamine, .gamma.-ethyl-3-methoxy-n,n,.beta.-trimethyl-, (.beta.r,.gamma.r)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₅NO
Molecular Weight	235.36 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	235.193614421 g/mol
Monoisotopic Mass	235.193614421 g/mol
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	17
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	1