N-[4-(2-bromoacetamido)phenyl]-3-methylbutanamide

• ChemBase ID: 32337
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: C(=O)(Nc1ccc(NC(=O)CBr)cc1)CC(C)C
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)NC(=O)CC(C)C
• InChI: InChI=1S/C13H17BrN2O2/c1-9(2)7-12(17)15-10-3-5-11(6-4-10)16-13(18)8-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)
• InChIKey: RUQCQVJNHBFQRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-bromoacetamido)phenyl]-3-methylbutanamide
• IUPAC Traditional name: N-[4-(2-bromoacetamido)phenyl]-3-methylbutanamide
• Synonyms: N-{4-[(2-Bromoacetyl)amino]phenyl}-3-methylbutanamide

Database IDs

• MDL Number: MFCD12026616
• PubChem SID: 160995644
• PubChem CID: 46736659

CALCULATED PROPERTIES

• Acid pKa: 13.68285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.603629
• LogD (pH = 7.4): 2.603629
• Log P: 2.6036294
• Molar Refractivity: 77.2972 cm^3
• Polarizability: 28.34104 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false