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    CAS 120511-72-0
    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 Weight 226.32 g/mol
    Molecular Formula C15H18N2
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass226.146998583 g/mol
    Monoisotopic Mass226.146998583 g/mol
    Topological Polar Surface Area47.6 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity338
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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