N-[3-(2-bromoacetamido)phenyl]-3-phenylpropanamide

• ChemBase ID: 32366
• Molecular Formular: C17H17BrN2O2
• Molecular Mass: 361.23308
• Monoisotopic Mass: 360.04733979
• SMILES: C(=O)(Nc1cc(NC(=O)CBr)ccc1)CCc1ccccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C17H17BrN2O2/c18-12-17(22)20-15-8-4-7-14(11-15)19-16(21)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,19,21)(H,20,22)
• InChIKey: BLEQXANAMHPWJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026642
• PubChem SID: 160995673
• PubChem CID: 46736687

CALCULATED PROPERTIES

• Acid pKa: 13.29215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4504142
• LogD (pH = 7.4): 3.4504135
• Log P: 3.4504142
• Molar Refractivity: 92.8436 cm^3
• Polarizability: 34.173668 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false