CAS 120511-72-0

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Chemistry

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Also known as: 120511-72-0, 3,5-bis(2-cyanoprop-2-yl)toluene, 2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile, 2,2'-(5-methyl-1,3-phenylene)di(2-methylpropanenitrile), Anastrozole 5-methyl analog, 2,2'-(5-methyl-1,3-phenylene)di(2-methylpropionitrile)

Molecular Formula

C₁₅H₁₈N₂

Molecular Weight

226.32 g/mol

InChI Key

SJECEXNMZXMXNE-UHFFFAOYSA-N

FDA UNII

3E89N64V9Z

1 2D Structure

CAS 120511-72-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile

2.1.2 InChI

InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3

2.1.3 InChI Key

SJECEXNMZXMXNE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1)C(C)(C)C#N)C(C)(C)C#N

2.2 Other Identifiers

2.2.1 UNII

3E89N64V9Z

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 120511-72-0

2. 3,5-bis(2-cyanoprop-2-yl)toluene

3. 2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile

4. 2,2'-(5-methyl-1,3-phenylene)di(2-methylpropanenitrile)

5. Anastrozole 5-methyl Analog

6. 2,2'-(5-methyl-1,3-phenylene)di(2-methylpropionitrile)

7. 3e89n64v9z

8. 2,2'-(5-methyl-1,3-phenylene)-di-(2-methylpropionitrile)

9. Anastrozole Related Compound A [usp-rs]

10. 2,2'-(5-methylbenzene-1,3-diyl)bis(2-methylpropanenitrile)

11. 2,2,2'2'-(5-methyl-1,3-phenylene)-dimethyl-propionitrile

12. Alpha,alpha,alpha',alpha'-tetramethyl-5-methyl-1,3-benzenediacetonitrile

13. Anastrozole Related Compound A

14. Anastrozole Impurity I

15. Anastrozole Impurity H [ep]

16. Unii-3e89n64v9z

17. Schembl1172829

18. Amy3798

19. Dtxsid40581005

20. Alpha,alpha,alpha',alpha',5-pentamethyl-1,3 Benzenediacetonitrile

21. Anastrozole 5-methyl Analog [usp]

22. Bcp21467

23. Cs-b0753

24. Bbl101236

25. Mfcd08062446

26. Stl555032

27. Zinc21985858

28. Anastrozole Related Compound A [usp]

29. Akos005257888

30. Ac-6803

31. 3,5-bis(1-cyano-1-methylethyl)toluene

32. As-13156

33. Db-011110

34. Anastrozole Impurity H [ep Impurity]

35. Ft-0642939

36. 11m720

37. F12199

38. A804525

39. Anastrozole 5-methyl Analog [usp Impurity]

40. Q-100986

41. Anastrozole Related Compound A [usp Impurity]

42. 2,2'-(5-methyl-1,3-phenylene)di(2-methylpropiononitrile)

43. 1,3-benzenediacetonitrile, Alpha1,alpha1,alpha3,alpha3,5-pentamethyl-

44. 1,3-benzenediacetonitrile, .alpha.1,.alpha.1,.alpha.3,.alpha.3,5-pentamethyl-

45. Alpha , Alpha , Alpha , Alpha -tetramethyl-5-methyl-1,3-benzenediacetonitrile

2.4 Create Date

2007-04-02

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₈N₂
Molecular Weight	226.32 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	226.146998583 g/mol
Monoisotopic Mass	226.146998583 g/mol
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	338
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