N-[4-(2-bromoacetamido)phenyl]-2-methylpropanamide

• ChemBase ID: 32332
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: C(=O)(Nc1ccc(NC(=O)CBr)cc1)C(C)C
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C12H15BrN2O2/c1-8(2)12(17)15-10-5-3-9(4-6-10)14-11(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,16)(H,15,17)
• InChIKey: GCVUYZSTGQQEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-bromoacetamido)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[4-(2-bromoacetamido)phenyl]-2-methylpropanamide
• Synonyms: N-{4-[(2-Bromoacetyl)amino]phenyl}-2-methylpropanamide

Database IDs

• MDL Number: MFCD12026612
• PubChem SID: 160995639
• PubChem CID: 46736655

CALCULATED PROPERTIES

• Acid pKa: 13.648517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4150279
• LogD (pH = 7.4): 2.4150276
• Log P: 2.4150279
• Molar Refractivity: 72.7221 cm^3
• Polarizability: 26.52392 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false