CAS 1062580-52-2

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Chemistry

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Also known as: 1062580-52-2, 477600-68-3, (3r,4r)-rel-1-benzyl-n,4-dimethylpiperidin-3-amine dihydrochloride, Cis-1-benzyl-n,4-dimethylpiperidin-3-amine dihydrochloride, Cis-n-benzyl-3-methylamino-4-methyl-piperidine bis-(hydrochloride), (3r,4r)-(1-benzyl-4-methyl-piperidin-3-yl)-methyl-amine dihydrochloride

Molecular Formula

C₁₄H₂₄Cl₂N₂

Molecular Weight

291.3 g/mol

InChI Key

CVQNXCBXFOIHLH-DAIKJZOUSA-N

FDA UNII

H9652393WE

1 2D Structure

CAS 1062580-52-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine;dihydrochloride

2.1.2 InChI

InChI=1S/C14H22N2.2ClH/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;2*1H/t12-,14+;;/m1../s1

2.1.3 InChI Key

CVQNXCBXFOIHLH-DAIKJZOUSA-N

2.1.4 Canonical SMILES

CC1CCN(CC1NC)CC2=CC=CC=C2.Cl.Cl

2.1.5 Isomeric SMILES

C[C@@H]1CCN(C[C@@H]1NC)CC2=CC=CC=C2.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

H9652393WE

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1062580-52-2

2. 477600-68-3

3. (3r,4r)-rel-1-benzyl-n,4-dimethylpiperidin-3-amine Dihydrochloride

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

5. Cis-n-benzyl-3-methylamino-4-methyl-piperidine Bis-(hydrochloride)

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

7. H9652393we

8. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine;dihydrochloride

9. (3r,4r)-1-benzyl-n,4-dimethyl-3-piperidinamine Dihydrochloride

10. (3r,4r)-1-benzyl-3-(methylamino)-4-methylpiperidine Dihydrochloride

11. 3-piperidinamine,n,4-dimethyl-1-(phenylmethyl)-,hydrochloride(1:2),(3r,4r)-

12. Mfcd11044501

13. Ec 700-696-2

14. Schembl1375746

15. Unii-h9652393we

16. Ampd00105

17. Dtxsid60909964

18. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-aminedihydrochloride

19. Cs-b0452

20. Akos016842796

21. Am85470

22. Cs-w009258

23. Ac-26979

24. Ds-16348

25. P15623

26. A850075

27. A872075

28. J-501288

29. Cis-n-benzyl-3-methylamino-4-methyl-piperidine Bis-(hcl)

30. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine 2hcl

31. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Bis-(hydrochloride)

32. 1-benzyl-n,4-dimethylpiperidin-3-amine--hydrogen Chloride (1/2)

33. (3r,4r)-1-benzyl-n,4-dimethylpiperidin-3-amine Dihydrochloride_racemic

34. (3r,4r)-rel-n,4-dimethyl-1-(phenylmethyl)-3-piperidinamine Dihydrochloride

35. 3-piperidinamine, N,4-dimethyl-1-(phenylmethyl)-, Hydrochloride (1:2), (3r,4r)-

2.4 Create Date

2010-06-21

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₄Cl₂N₂
Molecular Weight	291.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	290.1316542 g/mol
Monoisotopic Mass	290.1316542 g/mol
Topological Polar Surface Area	15.3 Å²
Heavy Atom Count	18
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	3