CAS 116817-12-0

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 MeSH Synonyms

1. N-methyl Duloxetine

2. N-methylduloxetine

2.2.2 Depositor-Supplied Synonyms

1. 132335-46-7

2. 116817-12-0

3. N-methyl Duloxetine

4. (3s)-n,n-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine

5. S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-1-propylamine Oxalate

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

7. Schembl521176

8. Dtxsid60431290

9. Zinc21985983

10. Akos015888746

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

12. Ac-4732

13. Cs-0166049

14. 335d478

15. A909330

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

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

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

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

20. (s)-n,n-dimethyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine? (duloxetine Impurity Pound(c)

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₁NOS
Molecular Weight	311.4 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	311.13438547 g/mol
Monoisotopic Mass	311.13438547 g/mol
Topological Polar Surface Area	40.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	335
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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