N-(3-acetylphenyl)-2-bromo-3-methylbutanamide

• ChemBase ID: 254255
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1cccc(c1)C(=O)C)Br)C
• InChI: InChI=1S/C13H16BrNO2/c1-8(2)12(14)13(17)15-11-6-4-5-10(7-11)9(3)16/h4-8,12H,1-3H3,(H,15,17)
• InChIKey: WGLPUEMSZBMKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-bromo-3-methylbutanamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-bromo-3-methylbutanamide
• Synonyms: 2-bromo-N-(3-acetylphenyl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD11643988
• PubChem SID: 164310165
• PubChem CID: 43132198

CALCULATED PROPERTIES

• Acid pKa: 13.235008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9477022
• LogD (pH = 7.4): 2.9477017
• Log P: 2.9477022
• Molar Refractivity: 72.55 cm^3
• Polarizability: 27.170372 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.279

Product Information

• Purity: 95%