CAS 693-05-0

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Also known as: 693-05-0, 3-methylaminopropionitrile, 3-(methylamino)propionitrile, Propanenitrile, 3-(methylamino)-, N-methyl-beta-alaninenitrile, (2-cyanoethyl)methyl amine

Molecular Formula

C₄H₈N₂

Molecular Weight

84.12 g/mol

InChI Key

UNIJBMUBHBAUET-UHFFFAOYSA-N

1 2D Structure

CAS 693-05-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(methylamino)propanenitrile

2.1.2 InChI

InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3

2.1.3 InChI Key

UNIJBMUBHBAUET-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNCCC#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 693-05-0

2. 3-methylaminopropionitrile

3. 3-(methylamino)propionitrile

4. Propanenitrile, 3-(methylamino)-

5. N-methyl-beta-alaninenitrile

6. (2-cyanoethyl)methyl Amine

7. 3-(methyl Amino)-propionitrile

8. Propionitrile, 3-(methylamino)-

9. N-(2-cyanoethyl)methylamine

10. 3-(n-methylamino)propionitrile

11. Nsc 8399

12. 3-(methylamino)-propanenitrile

13. N-methyl-beta-alanine Nitrile

14. N-.beta.-cyanoethylmethylamine

15. N-methyl-.beta.-alaninenitrile

16. N-methyl-.beta.-aminopropionitrile

17. Mfcd00001954

18. (2-cyanoethyl)methylamine

19. Beta-(methylamino)propionitrile

20. N-(beta-cyanoethyl)methylamine

21. N-methyl-beta-aminopropionitrile

22. Einecs 211-740-0

23. Beta-methylaminopropionitril [german]

24. Beta-methylaminopropionitril

25. Brn 1699160

26. Ai3-26057

27. Nsc8399

28. B-methylaminopropionitrile

29. N-methyl-a-alaninenitrile

30. 3-methylamino-propionitrile

31. 3-04-00-01264 (beilstein Handbook Reference)

32. N-methyl-(2-cyanoethyl)amine

33. Beta-n-methylaminopropionitrile

34. .beta.-methylaminopropionitrile

35. N-methyl-n-(b-cyanoethyl)amine

36. N-methyl-n-beta-cyanoethylamine

37. Dtxsid8061004

38. 3-(methylamino)propanenitrile #

39. N-(2-cyanoethyl)-n-methylamine

40. N-methyl-n-(2-cyanoethyl)amine

41. .beta.-(methylamino)propionitrile

42. N-(.beta.-cyanoethyl)methylamine

43. N-methyl-n-(beta-cyanoethyl)amine

44. Act06299

45. Nsc-8399

46. Zinc1586651

47. 3-(methylamino)propionitrile, 98%

48. Bbl011478

49. Stl146590

50. Akos000118785

51. Cs-w011357

52. Gs-3088

53. Sy005346

54. Db-055253

55. Bb 0256572

56. Ft-0632819

57. Ft-0671462

58. M2312

59. J-640316

60. J-800319

61. Q-100777

62. F0001-1800

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₈N₂
Molecular Weight	84.12 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	84.068748264 g/mol
Monoisotopic Mass	84.068748264 g/mol
Topological Polar Surface Area	35.8 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	59.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1