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    (E)-4-(2-(aminomethyl)-3-fluoroallyloxy)-N-tert-butylbenzamide hydrochloride

    DEVELOPMENTS

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    2D Structure
    Also known as: Pxs-4728a, 1478364-68-9, Pxs 4728a, Bi-1467335 hcl, 6w2049sjph, 1478364-68-9 (hcl)
    Molecular Formula
    C15H22ClFN2O2
    Molecular Weight
    316.80  g/mol
    InChI Key
    AEMZEDNMNLIDSL-YGCVIUNWSA-N
    FDA UNII
    6W2049SJPH
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N-tert-butylbenzamide;hydrochloride
    2.1.2 InChI
    InChI=1S/C15H21FN2O2.ClH/c1-15(2,3)18-14(19)12-4-6-13(7-5-12)20-10-11(8-16)9-17;/h4-8H,9-10,17H2,1-3H3,(H,18,19);1H/b11-8+;
    2.1.3 InChI Key
    AEMZEDNMNLIDSL-YGCVIUNWSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)NC(=O)C1=CC=C(C=C1)OCC(=CF)CN.Cl
    2.1.5 Isomeric SMILES
    CC(C)(C)NC(=O)C1=CC=C(C=C1)OC/C(=C/F)/CN.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    6W2049SJPH
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Pxs-4728a

    2.3.2 Depositor-Supplied Synonyms

    1. Pxs-4728a

    2. 1478364-68-9

    3. Pxs 4728a

    4. Bi-1467335 Hcl

    5. 6w2049sjph

    6. 1478364-68-9 (hcl)

    7. (e)-4-((2-(aminomethyl)-3-fluoroallyl)oxy)-n-(tert-butyl)benzamide Hydrochloride

    8. 4-[(e)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-n-tert-butylbenzamide;hydrochloride

    9. Unii-6w2049sjph

    10. Pxs 4728 Hcl

    11. Bi-1467335 Hydrochloride

    12. Chembl3897599

    13. Schembl16766775

    14. Ex-a4639

    15. Ac-31510

    16. Hy-112726

    17. Bi 1467335

    18. Bi-1467335

    19. Cs-0062985

    20. Q27265609

    21. (e)-4-((2-(aminomethyl)-3-fluoroallyl)oxy)-n-(tert-butyl)benzamidehydrochloride

    22. (e)-4-(2-(aminomethyl)-3-fluoroallyloxy)-n-tert-butylbenzamide Hydrochloride

    2.4 Create Date
    2013-11-18
    3 Chemical and Physical Properties
    Molecular Weight 316.80 g/mol
    Molecular Formula C15H22ClFN2O2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass316.1353838 g/mol
    Monoisotopic Mass316.1353838 g/mol
    Topological Polar Surface Area64.4 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity342
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2