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Also known as: 477600-70-7, Cis-1-benzyl-n,4-dimethylpiperidin-3-amine, (3r,4r)-n,4-dimethyl-1-benzyl-3-piperidinamine, 477600-69-4, 3-piperidinamine, n,4-dimethyl-1-(phenylmethyl)-, (3r,4r)-, (3r,4r)-(1-benzyl-4-methyl-piperidin-3-yl)-methyl-amine
Molecular Formula
C14H22N2
Molecular Weight
218.34  g/mol
InChI Key
NVKDDQBZODSEIN-OCCSQVGLSA-N

CAS 477600-70-7
1 2D Structure

CAS 477600-70-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine
2.1.2 InChI
InChI=1S/C14H22N2/c1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t12-,14+/m1/s1
2.1.3 InChI Key
NVKDDQBZODSEIN-OCCSQVGLSA-N
2.1.4 Canonical SMILES
CC1CCN(CC1NC)CC2=CC=CC=C2
2.1.5 Isomeric SMILES
C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 477600-70-7

2. Cis-1-benzyl-n,4-dimethylpiperidin-3-amine

3. (3r,4r)-n,4-dimethyl-1-benzyl-3-piperidinamine

4. 477600-69-4

5. 3-piperidinamine, N,4-dimethyl-1-(phenylmethyl)-, (3r,4r)-

6. (3r,4r)-(1-benzyl-4-methyl-piperidin-3-yl)-methyl-amine

7. Mfcd09475548

8. Tofacitinib Impurity F

9. Tofacitinib Impurity E

10. Cis-(1-benzyl-4-methyl-piperidin-3-yl)-methyl-amine

11. Schembl352022

12. Amy4163

13. Dtxsid70659968

14. Cs-b0451

15. Cua60069

16. Mfcd11978163

17. Zinc34040492

18. Akos007930642

19. Akos015919918

20. Ds-0688

21. Fs-2942

22. Ac-24272

23. A25786

24. (3r,4r)-1-benzyl-n,4-dimethyl-3-piperidinamine

25. A1-00088

26. J-504320

27. (3r,4r)-(1-benzyl-4-methylpiperidin-3-yl)-methylamine

28. 3-piperidinamine,n,4-dimethyl-1-(phenylmethyl)-,(3r,4r)-rel-

2.3 Create Date
2010-03-02
3 Chemical and Physical Properties
Molecular Weight 218.34 g/mol
Molecular Formula C14H22N2
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass218.178298710 g/mol
Monoisotopic Mass218.178298710 g/mol
Topological Polar Surface Area15.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity199
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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