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    CAS 93413-76-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 93413-76-4, 131801-69-9, 1-[cyano-(p-methoxyphenyl)methyl]cyclohexanol, 1-(hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile, 1-[cyano(4-methoxyphenyl)methyl]cyclohexanol, (1-hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile
    Molecular Formula
    C15H19NO2
    Molecular Weight
    245.32  g/mol
    InChI Key
    ASYJSBPNAIDUHX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
    2.1.2 InChI
    InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
    2.1.3 InChI Key
    ASYJSBPNAIDUHX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)C(C#N)C2(CCCCC2)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 93413-76-4

    2. 131801-69-9

    3. 1-[cyano-(p-methoxyphenyl)methyl]cyclohexanol

    4. 1-(hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile

    5. 1-[cyano(4-methoxyphenyl)methyl]cyclohexanol

    6. (1-hydroxycyclohexyl)(4-methoxyphenyl)acetonitrile

    7. 1-[cyano-(4-methoxyphenyl)methyl]cyclohexanol

    8. 1-hydroxycyclohexyl-(4-methoxyphenyl)acetonitrile

    9. 1-hydroxycyclohexyl)-(4-methoxyphenyl)acetonitrile

    10. 1-(cyano-(4-methoxyphenyl)methyl)cyclohexanol

    11. Venlafaxine Cyano

    12. 1-(hydrocyclohexyl)-(4-methoxyphenyl)acetonitrile

    13. Schembl1671921

    14. Intermediate Of Venlafaxine

    15. Dtxsid101257342

    16. Amy32702

    17. Bcp08873

    18. Venlafaxine Hydroxy Nitrile Impurity

    19. Ac-572

    20. Mfcd06658142

    21. Akos015889694

    22. As-37928

    23. Db-017889

    24. 1-[cyano(p-methoxyphenyl)methyl]cyclohexanol

    25. 1[cyano-(4-methoxyphenvl)methyl]cyclohexanol

    26. Cs-0186384

    27. Ft-0642243

    28. Ft-0665294

    29. H1303

    30. 1-[cyano(4-methoxy-phenyl)methyl]cyclohexanol

    31. 1-[cyano(4-methoxyphenyl) Methyl]cyclohexanol

    32. 1-[cyano(4-methoxyphenyl)-methyl]cyclohexanol

    33. 1-[cyano(p-methoxy Phenyl)methyl]cyclohexanol

    34. 1-[cyano(p-methoxyphenyl)methyl] Cyclohexanol

    35. 1-[cyano-(4-methoxy Phenyl)methyl]cyclohexanol

    36. 1-[cyano-(4-methoxyphenyl)methyl]-cyclohexanol

    37. 801h699

    38. J-006057

    39. 1-hydroxycyclohexyl-4-methoxyphenylacetonitrile

    40. Alpha(1-hydroxycyclohexyl)-p-methoxyphenylacetonitrile

    41. (1-hydroxy-cyclohexyl)-(4-methoxy-phenyl)-acetonitrile

    42. Alpha-(1-hydroxycyclohexyl)-4-methoxybenzeneacetonitrile

    43. 1-(cyano-(4-methoxyphenyl)methyl)cyclohexanol; ?-(1-hydroxycyclohexyl)-4-methoxy-benzeneacetonitrile; ?-(p-methoxyphenyl)-?-(1-hydroxycyclohexyl)acetonitrile; (4-methoxyphenyl)-(1-hydroxycyclohex-1-yl)acetonitrile; 1-[cyano(4-methoxyphenyl)methyl]cyclohexanol; 1-[cyano(p-methoxyphenyl)methyl]cyclohexanol

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 245.32 g/mol
    Molecular Formula C15H19NO2
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass245.141578849 g/mol
    Monoisotopic Mass245.141578849 g/mol
    Topological Polar Surface Area53.2 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity306
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1