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CAS 116817-12-0
PharmaCompass
CAS 116817-12-0
Also known as: (s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine, 132335-46-7, 116817-12-0, (s)-(+)-n,n-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine, S-(+)-n,n-dimethyl-3-(1-naphthlenyloxy)-3-(2-thienyl)-propanamine, (3s)-n,n-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine
Molecular Formula
C19H21NOS
Molecular Weight
311.443  g/mol
InChI Key
JFTURWWGPMTABQ-SFHVURJKSA-N

1 2D Structure

CAS 116817-12-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
2.1.2 InChI
InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3/t18-/m0/s1
2.1.3 InChI Key
JFTURWWGPMTABQ-SFHVURJKSA-N
2.1.4 Canonical SMILES
CN(C)CCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
2.1.5 Isomeric SMILES
CN(C)CC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. (s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine

2. 132335-46-7

3. 116817-12-0

4. (s)-(+)-n,n-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine

5. S-(+)-n,n-dimethyl-3-(1-naphthlenyloxy)-3-(2-thienyl)-propanamine

6. (3s)-n,n-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine

7. Dimethyl[(3s)-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

8. N,n-dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine Oxalate

9. Schembl521176

10. 2-thiophenepropanamine,n,n-dimethyl-g-(1-naphthalenyloxy)-,(gs)-

11. Ctk4b7872

12. Dtxsid60431290

13. Sbb063318

14. Zinc21985983

15. Akos015888746

16. Ac-4732

17. Aj-79427

18. Ak112418

19. An-11689

20. An-33168

21. Cc-01296

22. I574

23. Ax8048336

24. Kb-211909

25. St2402877

26. Bg01602388

27. 335d478

28. C-34393

29. I14-34314

30. (s)-n,n-dimethyl-3-(naphthyloxy)-3-(2-thienyl)propylamine

31. (s)-n,n-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)-propanamine

32. (s)-(+) -n, N-dimethyl -3- (1-naphthalenyloxy)-3-(2-thienyl)propanamine

33. (s)-(+)-n,n-dimethyl-3-(1-naphthaleneoxy)-3-(2-thienyl)propanamine

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 311.443 g/mol
Molecular Formula C19H21NOS
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass311.134 g/mol
Monoisotopic Mass311.134 g/mol
Topological Polar Surface Area40.7 A^2
Heavy Atom Count22
Formal Charge0
Complexity335
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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