CAS-125-79-1

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Also known as: Premethadone, 125-79-1, 4-(dimethylamino)-2,2-diphenylpentanenitrile, Didiavalo, Methadone intermediate, 4-dimethylamino-2,2-diphenylvaleronitrile

Molecular Formula

C₁₉H₂₂N₂

Molecular Weight

278.4 g/mol

InChI Key

GJJQIGFCGLPOQK-UHFFFAOYSA-N

FDA UNII

0GYB2HJA89

1 2D Structure

CAS 125-79-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(dimethylamino)-2,2-diphenylpentanenitrile

2.1.2 InChI

InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3

2.1.3 InChI Key

GJJQIGFCGLPOQK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C

2.2 Other Identifiers

2.2.1 UNII

0GYB2HJA89

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Premethadone

2. 125-79-1

3. 4-(dimethylamino)-2,2-diphenylpentanenitrile

4. Didiavalo

5. Methadone Intermediate

6. 4-dimethylamino-2,2-diphenylvaleronitrile

7. 2,2-diphenyl-4-(dimethylamino)valeronitrile

8. 2,2-diphenyl-4-dimethylaminovaleronitrile

9. 0gyb2hja89

10. Nsc-2089

11. Nsc-50382

12. Ncgc00247341-02

13. 4-cyano-2-dimethylamino-4,4-diphenyl Butane

14. Valeronitrile,2-diphenyl-

15. Valeronitrile, 4-(dimethylamino)-2,2-diphenyl-

16. (4rs)-4-(dimethylamino)-2,2-diphenylpentanenitrile

17. Premethadon

18. Benzeneacetonitrile, .alpha.-[2-(dimethylamino)propyl]-.alpha.-phenyl-

19. Methadon-zwischenprodukt

20. Nsc 2089

21. Unii-0gyb2hja89

22. Benzeneacetonitrile, .alpha.-(2-(dimethylamino)propyl)-.alpha.-phenyl-

23. Nsc2089

24. (4rs)-4-(dimethylamino)-2,2-diphenylpentanenitrile (didiavalo; Premethadone; Methadone Nitrile)

25. 2,2-diphenyl-4-dimethylaminopentanenitrile

26. Einecs 204-755-9

27. Einecs 278-172-3

28. Dsstox_cid_28838

29. Dsstox_rid_83107

30. Methadone-intermediate

31. Dsstox_gsid_48912

32. (1)-4-(dimethylamino)-2,2-diphenylpentanonitrile

33. Mls002320724

34. Schembl504205

35. Ids-nm-003

36. Dea No. 9254

37. Chembl2362721

38. Didiavalo, (+/-)-

39. Dtxsid1048912

40. Benzeneacetonitrile, A-[2-(dimethylamino)propyl]-a-phenyl-

41. Hms2272j04

42. Nsc50382

43. Tox21_112859

44. Benzeneacetonitrile, Alpha-(2-(dimethylamino)propyl)-alpha-phenyl-

45. Mfcd00068847

46. Akos025392613

47. Bs-5037

48. Ncgc00247341-01

49. 75281-86-6

50. Cas-125-79-1

51. Smr001338870

52. 4-dimethylamino-2,2-diphenylpentanenitrile

53. 4-cyano-2-dimethylamino-4,4-diphenylbutane

54. 4-(dimethylamino)-2,2-diphenylpentanenitrile #

55. (+/-)-4-dimethylamino-2,2-diphenylvaleronitrile

56. Q12470029

57. Methadone Hydrochloride Impurity B [ep Impurity]

58. Levomethadone Hydrochloride Impurity B [ep Impurity]

59. 4-cyano-2-dimethylamino-4,4-diphenylbutane (methadone-intermediate)

60. Methadone-intermediate, 4-cyano-2-dimethylamino-4,4-diphenyl Butane

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂N₂
Molecular Weight	278.4 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	278.178298710 g/mol
Monoisotopic Mass	278.178298710 g/mol
Topological Polar Surface Area	27 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	335
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