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

• ChemBase ID: 32331
• Molecular Formular: C12H15BrN2O2
• Molecular Mass: 299.1637
• Monoisotopic Mass: 298.03168973
• SMILES: C(=O)(Nc1cc(NC(=O)CCC)ccc1)CBr
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C12H15BrN2O2/c1-2-4-11(16)14-9-5-3-6-10(7-9)15-12(17)8-13/h3,5-7H,2,4,8H2,1H3,(H,14,16)(H,15,17)
• InChIKey: LJKIBXMWOWGBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07573714
• PubChem SID: 160995638
• PubChem CID: 46736654

CALCULATED PROPERTIES

• Acid pKa: 13.296022
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.31661
• LogD (pH = 7.4): 2.3166096
• Log P: 2.31661
• Molar Refractivity: 72.7486 cm^3
• Polarizability: 26.524393 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