2-bromo-N,N-diphenylbutanamide

• ChemBase ID: 72380
• Molecular Formular: C16H16BrNO
• Molecular Mass: 318.20834
• Monoisotopic Mass: 317.04152614
• SMILES: C(=O)(N(c1ccccc1)c1ccccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)N(c1ccccc1)c1ccccc1)Br
• InChI: InChI=1S/C16H16BrNO/c1-2-15(17)16(19)18(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
• InChIKey: BZNPLKRJWGUICK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-diphenylbutanamide
• IUPAC Traditional name: 2-bromo-N,N-diphenylbutanamide
• Synonyms: 2-Bromo-N,N-diphenylbutanamide

Database IDs

• PubChem SID: 162104138
• PubChem CID: 71299988

CALCULATED PROPERTIES

• Acid pKa: 17.883133
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5471063
• LogD (pH = 7.4): 4.5471063
• Log P: 4.5471063
• Molar Refractivity: 80.5691 cm^3
• Polarizability: 31.063105 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT