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CAS 116817-12-0
Also known as: 132335-46-7, 116817-12-0, N-methyl duloxetine, (3s)-n,n-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine, S-(+)-n,n-dimethyl-3-(1-naphthoxy)-3-(2-thienyl)-1-propylamine oxalate, S-(+)-n,n-dimethyl-3-(1-naphthlenyloxy)-3-(2-thienyl)-propanamine
Molecular Formula
C19H21NOS
Molecular Weight
311.4  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 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 Weight 311.4 g/mol
Molecular Formula C19H21NOS
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass311.13438547 g/mol
Monoisotopic Mass311.13438547 g/mol
Topological Polar Surface Area40.7 Ų
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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