3-(2-bromoacetamido)-N-propylbenzamide

• ChemBase ID: 32365
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: C(=O)(c1cc(NC(=O)CBr)ccc1)NCCC
• Canonical SMILES: CCCNC(=O)c1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C12H15BrN2O2/c1-2-6-14-12(17)9-4-3-5-10(7-9)15-11(16)8-13/h3-5,7H,2,6,8H2,1H3,(H,14,17)(H,15,16)
• InChIKey: SKXINYNNTWGWJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-propylbenzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-propylbenzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-propylbenzamide

Database IDs

• MDL Number: MFCD12026641
• PubChem SID: 160995672
• PubChem CID: 46736686

CALCULATED PROPERTIES

• Acid pKa: 13.314583
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8874416
• LogD (pH = 7.4): 1.8874415
• Log P: 1.887442
• Molar Refractivity: 71.9054 cm^3
• Polarizability: 26.334766 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