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CAS 131801-69-9
PharmaCompass
CAS 131801-69-9
Also known as: 93413-76-4, 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile, 1-[cyano-(p-methoxyphenyl)methyl]cyclohexanol, 131801-69-9, 1-[cyano-(4-methoxyphenyl)methyl]cyclohexanol, 1-[cyano(4-methoxyphenyl)methyl]cyclohexanol
Molecular Formula
C15H19NO2
Molecular Weight
245.322  g/mol
InChI Key
ASYJSBPNAIDUHX-UHFFFAOYSA-N

1 2D Structure

CAS 131801-69-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
2.1.2 InChI
InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
2.1.3 InChI Key
ASYJSBPNAIDUHX-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=CC=C(C=C1)C(C#N)C2(CCCCC2)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 93413-76-4

2. 2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile

3. 1-[cyano-(p-methoxyphenyl)methyl]cyclohexanol

4. 131801-69-9

5. 1-[cyano-(4-methoxyphenyl)methyl]cyclohexanol

6. 1-[cyano(4-methoxyphenyl)methyl]cyclohexanol

7. (1-hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile

8. 1-(hydrocyclohexyl)-(4-methoxyphenyl)acetonitrile

9. 1-hydroxycyclohexyl-(4-methoxyphenyl)acetonitrile

10. (1-hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile

11. 1-hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile

12. 1-(hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile

13. Pubchem15651

14. 1-[cyano- Methyl]cyclohexanol

15. Acmc-209v62

16. Ben676

17. Schembl1671921

18. Jsp001922

19. Ctk3i6684

20. Asyjsbpnaiduhx-uhfffaoysa-n

21. Intermediate Of Venlafaxine

22. Molport-003-846-073

23. Venlafaxine Hydroxy Nitrile Impurity

24. Ac-572

25. Anw-44664

26. Mfcd06658142

27. Sbb063679

28. Akos015889694

29. Acm131801699

30. Ak-57706

31. An-32250

32. C153

33. Kb-13702

34. Or006369

35. Or146197

36. Or377719

37. Sc-22756

38. Ax8016043

39. Db-017889

40. Kb-151587

41. Rt-018141

42. 1-[cyano(p-methoxyphenyl)methyl]cyclohexanol

43. 1[cyano-(4-methoxyphenvl)methyl]cyclohexanol

44. Ft-0642243

45. St24027427

46. 1-[cyano(4-methoxy-phenyl)methyl]cyclohexanol

47. 1-[cyano(4-methoxyphenyl) Methyl]cyclohexanol

48. 1-[cyano(4-methoxyphenyl)-methyl]cyclohexanol

49. 1-[cyano(p-methoxy Phenyl)methyl]cyclohexanol

50. 1-[cyano(p-methoxyphenyl)methyl] Cyclohexanol

51. Venflaxaine1-[cyano-(4-methoxyphenyl)methyl]

52. 1-[cyano-(4-methoxy Phenyl)methyl]cyclohexanol

53. 1-[cyano-(4-methoxyphenyl)methyl]-cyclohexanol

54. 1-[cyano-(4-methoxyphenyl)methyl]cyclohexanolhcl

55. 801h699

56. I01-2538

57. J-006057

58. Alpha(1-hydroxycyclohexyl)-p-methoxyphenylacetonitrile

59. I14-40473

60. (1-hydroxy-cyclohexyl)-(4-methoxy-phenyl)-acetonitrile

61. 1-[(1-cyano)-1-(4-methoxyphenyl)methyl] Cyclohexanol

62. 3b1-000948

63. Alpha-(1-hydroxycyclohexyl)-4-methoxybenzeneacetonitrile

64. 1-[2-amino-1-(4-methoxyphenyl)methyl]cyclohexanone (+)

65. 1-[cyano-(4-methoxyphenyl)methyl]cyclohexanolhydrochloride

66. 2-(1-hydroxycyclohexyl)-2-(4-methoxy)benzene Acetonitrile

67. Benzeneacetonitrile,

68. A-(1-hydroxycyclohexyl)-4-methoxy-

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 245.322 g/mol
Molecular Formula C15H19NO2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass245.142 g/mol
Monoisotopic Mass245.142 g/mol
Topological Polar Surface Area53.2 A^2
Heavy Atom Count18
Formal Charge0
Complexity306
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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