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    CAS 1116-77-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1116-77-4, (4,4-diethoxy-butyl)-dimethyl-amine, 4,4-diethoxy-n,n-dimethylbutan-1-amine, 4,4-diethoxy-n,n-dimethylbutanamine, 4,4-diethoxy-n,n-dimethylbutylamine, 1-butanamine, 4,4-diethoxy-n,n-dimethyl-
    Molecular Formula
    C10H23NO2
    Molecular Weight
    189.30  g/mol
    InChI Key
    QKXMWBLNSPNBEY-UHFFFAOYSA-N
    FDA UNII
    P64QEI4T0I
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4,4-diethoxy-N,N-dimethylbutan-1-amine
    2.1.2 InChI
    InChI=1S/C10H23NO2/c1-5-12-10(13-6-2)8-7-9-11(3)4/h10H,5-9H2,1-4H3
    2.1.3 InChI Key
    QKXMWBLNSPNBEY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(CCCN(C)C)OCC
    2.2 Other Identifiers
    2.2.1 UNII
    P64QEI4T0I
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1116-77-4

    2. (4,4-diethoxy-butyl)-dimethyl-amine

    3. 4,4-diethoxy-n,n-dimethylbutan-1-amine

    4. 4,4-diethoxy-n,n-dimethylbutanamine

    5. 4,4-diethoxy-n,n-dimethylbutylamine

    6. 1-butanamine, 4,4-diethoxy-n,n-dimethyl-

    7. 4-(dimethylamino)butyraldehyde Diethyl Acetal

    8. 4,4-diethoxy-n,n-dimethyl Butylamine

    9. Zolmitriptan Related Compound H

    10. 4-dimethylaminobutyraldehyde Diethyl Acetal

    11. Mfcd00671479

    12. P64qei4t0i

    13. 111666-77-4

    14. 4-(dimethylamino)butanal Diethyl Acetal

    15. Zolmitriptan Related Compound H [usp-rs]

    16. 4,4-diethoxy-n, N-dimethyl-butylamine

    17. 4-dimethylaminobutyraldehyde Diethylacetal

    18. Unii-p64qei4t0i

    19. Schembl823290

    20. Dtxsid50338168

    21. 4-dimethylaminobutanal Diethylacetal

    22. Act04416

    23. Baa11677

    24. Zinc2567269

    25. Akos015908664

    26. Ac-2019

    27. Sb30689

    28. 4-(dimethylamino) Butanal Diethylacetal

    29. (4,4-diethoxybutyl)dimethylamine

    30. As-13097

    31. Sy049351

    32. 4,4-diethoxy-n,n-dimethyl-1-butanamine #

    33. Db-028632

    34. 4-(dimethylamino)-butyraldehyde Diethylacetal

    35. Cs-0186902

    36. D3973

    37. Ft-0654014

    38. Ft-0654496

    39. J1131

    40. W11982

    41. A802394

    42. Q-101941

    43. Zolmitriptan Related Compound H, United States Pharmacopeia (usp) Reference Standard

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 189.30 g/mol
    Molecular Formula C10H23NO2
    XLogP31.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count8
    Exact Mass189.172878976 g/mol
    Monoisotopic Mass189.172878976 g/mol
    Topological Polar Surface Area21.7 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity101
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1