CAS 20850-49-1

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3 End Use APIs
9 Related Intermediates

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Also known as: 20850-49-1, 3-methyl-2-(3,4-dimethoxyphenyl)butyronitrile, 2-(3,4-dimethoxyphenyl)-3-methylbutyronitrile, 1z42yug42k, Alpha-isopropylhomoveratronitrile, (2rs)-2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile

Molecular Formula

C₁₃H₁₇NO₂

Molecular Weight

219.28 g/mol

InChI Key

NFXAXMOAVPLEBH-UHFFFAOYSA-N

FDA UNII

1Z42YUG42K

1 2D Structure

CAS 20850-49-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile

2.1.2 InChI

InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3

2.1.3 InChI Key

NFXAXMOAVPLEBH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C(C#N)C1=CC(=C(C=C1)OC)OC

2.2 Other Identifiers

2.2.1 UNII

1Z42YUG42K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 20850-49-1

2. 3-methyl-2-(3,4-dimethoxyphenyl)butyronitrile

3. 2-(3,4-dimethoxyphenyl)-3-methylbutyronitrile

4. 1z42yug42k

5. Alpha-isopropylhomoveratronitrile

6. (2rs)-2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile

7. 2-(3,4-dimethoxyphenyl)-2-isopropylacetonitrile

8. 3,4-dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile

9. Benzeneacetonitrile, 3,4-dimethoxy-.alpha.-(1-methylethyl)-

10. (2rs)-2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile; Verapamil Hydrochloride Imp. K (ep); Verapamil Imp. K (ep); Verapamil Hydrochloride Impurity K; Verapamil Impurity K

11. Maybridge3_001601

12. Isopropyl Veratryl Cyanide

13. 2-(3,4-dimethoxyphenyl)-3-methylbutylnitrile

14. 2-(3,4-dimethoxyphenyl)-3-methyl-butanenitrile

15. Unii-1z42yug42k

16. 2-(3,4-dimethoxy-phenyl)-3-methyl-butyronitrile

17. Oprea1_171110

18. Alpha-isopropylveratryl Cyanide

19. 3,4-dimethoxy-?-(1-methylethyl)benzeneacetonitrile

20. Alpha-isopropyl-veratryl Cyanide

21. Schembl1640618

22. Dtxsid60864963

23. Hms1435i17

24. Einecs 244-082-8

25. Bbl029021

26. Mfcd00800230

27. Stk525022

28. Akos005111167

29. Ac-1453

30. As-5254

31. Idi1_012988

32. .alpha.-isopropylveratryl Cyanide

33. Ncgc00261982-01

34. .alpha.-isopropylhomoveratronitrile

35. Alpha-isopropyl-3,4-dimethoxybenzylcyanid

36. Cs-0154333

37. Ft-0638052

38. Ec 244-082-8

39. F19530

40. Alpha-isopropyl-3,4-dimethoxybenzeneacetonitrile

41. 2-(3',4'-dimethoxyphenyl)-3-methylbutyronitrile

42. 2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile #

43. A814972

44. Isopropyl(3,4-dimethoxyphenyl)acetonitrile

45. Ritalinic Acid/alpha-phenylpiperidine-2-acetic Acid

46. W-107588

47. Brd-a05566309-001-01-8

48. Q27253290

49. Verapamil Hydrochloride Impurity K [ep Impurity]

50. (+/-)-2-(i-propyl)-2-(3,4-dimethoxyphenyl)acetonitrile

51. 3,4-dimethoxy- Alpha -(1-methylethyl)benzeneacetonitrile

52. Benzeneacetonitrile, 3,4-dimethoxy-alpha-(1-methylethyl)-

53. Verapamil Hydrochloride Imp. K (ep): (2rs)-2-(3,4-di

54. (+/-)-2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile

55. 3,4-dimethoxy-.alpha.-(1-methylethyl)benzeneacetonitrile

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO₂
Molecular Weight	219.28 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	42.2
Heavy Atom Count	16
Formal Charge	0
Complexity	256
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	1