4CH-024458

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Chemistry

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Also known as: 42036-65-7, 2-((dimethylamino)methyl)cyclohexanone hydrochloride, Tramadol related compound b, Nsc-12467, Nsc-620461, Dimethyl((2-oxocyclohexyl)methyl)ammonium chloride

Molecular Formula

C₉H₁₈ClNO

Molecular Weight

191.70 g/mol

InChI Key

CLVHTSWMNNSUSH-UHFFFAOYSA-N

FDA UNII

9UU6LE6AUC

1 2D Structure

CAS 42036-65-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

2.1.2 InChI

InChI=1S/C9H17NO.ClH/c1-10(2)7-8-5-3-4-6-9(8)11;/h8H,3-7H2,1-2H3;1H

2.1.3 InChI Key

CLVHTSWMNNSUSH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CC1CCCCC1=O.Cl

2.2 Other Identifiers

2.2.1 UNII

9UU6LE6AUC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 42036-65-7

2. 2-((dimethylamino)methyl)cyclohexanone Hydrochloride

3. Tramadol Related Compound B

4. Nsc-12467

5. Nsc-620461

6. Dimethyl((2-oxocyclohexyl)methyl)ammonium Chloride

7. 2-[(dimethylamino)methyl]cyclohexan-1-one;hydrochloride

8. 9uu6le6auc

9. 2-((dimethylamino)methyl)cyclohexan-1-one Hydrochloride

10. 2-[(dimethylamino)methyl]cyclohexanone Hydrochloride

11. 2-((dimethylamino)methyl)cyclohexanone Hydrochloride, (2rs)-

12. Cyclohexanone, 2-((dimethylamino)methyl)-, Hydrochloride (1:1)

13. 2-((dimethylamino)methyl)cyclohexanonehydrochloride

14. (2rs)-2-[(dimethylamino)methyl]cyclohexanone Hydrochloride

15. 2-dimethylaminomethyl-cyclohexanone

16. 2-[(dimethylamino)methyl]cyclohexanonehydrochloride

17. Unii-9uu6le6auc

18. (2rs)-2-((dimethylamino)methyl)cyclohexanone Hydrochloride

19. 2-dimethylaminomethyl-cyclohexanone Hydrochloride

20. Tramadol Related Compound B [usp]

21. Nsc620461

22. 2-dimethylaminomethyl Cyclohexanone Hcl

23. Tramadol Related Compound B Rs [usp]

24. Tramadol Impurity E Hcl

25. Ec 700-355-8

26. Mls001029693

27. Schembl3120247

28. Chembl1329354

29. Amy38302

30. Nsc12467

31. Ccg-54700

32. Mfcd00102580

33. Akos016008719

34. Cs-w010717

35. Ds-5013

36. Smr000427042

37. Ft-0663395

38. Tramadol Related Compound B [usp-rs]

39. 2-dimethylaminomethylcyclohexanone Hydrochloride

40. 2-(bismethyl)aminomethylcyclohexanone Hcl

41. 036d657

42. 2-(bismethyl)aminomethylcyclohexanone Hydrochloride

43. A872958

44. Tramadol Related Compound B [usp Impurity]

45. Sr-01000390594-2

46. Q27273254

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₈ClNO
Molecular Weight	191.70 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	191.1076919 g/mol
Monoisotopic Mass	191.1076919 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	143
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2