3-(2-bromoacetamido)-N-(propan-2-yl)benzamide

• ChemBase ID: 32346
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: C(=O)(NC(C)C)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C12H15BrN2O2/c1-8(2)14-12(17)9-4-3-5-10(6-9)15-11(16)7-13/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: BKVXLKQMWPZVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-isopropylbenzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-isopropylbenzamide

Database IDs

• MDL Number: MFCD12026625
• PubChem SID: 160995653
• PubChem CID: 46736668

CALCULATED PROPERTIES

• Acid pKa: 13.318237
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7814943
• LogD (pH = 7.4): 1.7814941
• Log P: 1.7814946
• Molar Refractivity: 71.8002 cm^3
• Polarizability: 26.33474 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