N-[5-(2-bromoacetamido)-2-methylphenyl]propanamide

• ChemBase ID: 32423
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: c1(NC(=O)CC)cc(NC(=O)CBr)ccc1C
• Canonical SMILES: CCC(=O)Nc1cc(ccc1C)NC(=O)CBr
• InChI: InChI=1S/C12H15BrN2O2/c1-3-11(16)15-10-6-9(5-4-8(10)2)14-12(17)7-13/h4-6H,3,7H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: VBTMXRKIQHZDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-bromoacetamido)-2-methylphenyl]propanamide
• IUPAC Traditional name: N-[5-(2-bromoacetamido)-2-methylphenyl]propanamide
• Synonyms: N-{5-[(2-Bromoacetyl)amino]-2-methylphenyl}propanamide

Database IDs

• MDL Number: MFCD12026693
• PubChem SID: 160995730
• PubChem CID: 46736734

CALCULATED PROPERTIES

• Acid pKa: 13.57419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3854628
• LogD (pH = 7.4): 2.3854625
• Log P: 2.3854628
• Molar Refractivity: 73.1888 cm^3
• Polarizability: 26.453657 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