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

• ChemBase ID: 32389
• Molecular Formular: C16H15BrN2O2
• Molecular Mass: 347.2065
• Monoisotopic Mass: 346.03168973
• SMILES: C(=O)(Nc1ccc(NC(=O)CBr)cc1)c1cc(ccc1)C
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H15BrN2O2/c1-11-3-2-4-12(9-11)16(21)19-14-7-5-13(6-8-14)18-15(20)10-17/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
• InChIKey: YVBRHNVUOMAQFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026660
• PubChem SID: 160995696
• PubChem CID: 46736707

CALCULATED PROPERTIES

• Acid pKa: 11.897312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5391014
• LogD (pH = 7.4): 3.5390882
• Log P: 3.5391014
• Molar Refractivity: 89.2324 cm^3
• Polarizability: 32.250957 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