1 2D Structure

2D Structure

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 Formula	C₁₄H₂₂N₂
Molecular Weight	218.34 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	218.178298710 g/mol
Monoisotopic Mass	218.178298710 g/mol
Topological Polar Surface Area	15.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	199
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

CAS 477600-70-7

CAS 477600-70-7

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