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    Bunitrolol

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

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    2D Structure
    Also known as: 34915-68-9, 2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitrile, Bunitrolol [inn], Ko 1366, Ko-1366, (rs)-2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitril
    Molecular Formula
    C14H20N2O2
    Molecular Weight
    248.32  g/mol
    InChI Key
    VCVQSRCYSKKPBA-UHFFFAOYSA-N
    FDA UNII
    F2613LO055
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
    2.1.2 InChI
    InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3
    2.1.3 InChI Key
    VCVQSRCYSKKPBA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)NCC(COC1=CC=CC=C1C#N)O
    2.2 Other Identifiers
    2.2.1 UNII
    F2613LO055
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Ko 1366

    2. Ko-1366

    3. Koe 1366

    4. Koe-1366

    2.3.2 Depositor-Supplied Synonyms

    1. 34915-68-9

    2. 2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitrile

    3. Bunitrolol [inn]

    4. Ko 1366

    5. Ko-1366

    6. (rs)-2-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitril

    7. 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

    8. F2613lo055

    9. Benzonitrile, 2-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-

    10. Benzonitrile, 2-[3-[(1,1-dimethylethyl)amino]-2-hydroxypropoxy]-

    11. Bunitrololum

    12. Bunitrololum [inn-latin]

    13. Brn 2374567

    14. 2-nitrilo-n-tert-butylphenoxypropanolamine

    15. Unii-f2613lo055

    16. O-(3-(tert-butylamino)-2-hydroxypropoxy)benzonitrile

    17. 2-propanol, 3-(tert-butylamino)-1-(m-cyanophenoxy)-

    18. Bunitrolol [mi]

    19. Bunitrolol [who-dd]

    20. Schembl34720

    21. Chembl418134

    22. Dtxsid2022701

    23. Chebi:135012

    24. Benzonitrile, O-(3-(tert-butylamino)-2-hydroxypropoxy)-

    25. Akos007930876

    26. Ncgc00532503-01

    27. Da-06559

    28. Ft-0727205

    29. Q15634020

    30. 1-(2-cyanophenoxy)-2-hydroxy-3-tert.-butylamino Propane

    31. 1-(2-cyanophenoxy)-2-hydroxy-3-tert-butylaminopropane

    32. 2-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)benzonitrile

    33. (+/-)-1-(2-cyanophenoxy)-2-hydroxy-3-tert-butylaminopropane

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 248.32 g/mol
    Molecular Formula C14H20N2O2
    XLogP31.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass248.152477885 g/mol
    Monoisotopic Mass248.152477885 g/mol
    Topological Polar Surface Area65.3 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity290
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1