3-[3-(2-bromoacetamido)phenyl]-N,N-dimethylpropanamide

• ChemBase ID: 32420
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: C(=O)(N(C)C)CCc1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)CCC(=O)N(C)C
• InChI: InChI=1S/C13H17BrN2O2/c1-16(2)13(18)7-6-10-4-3-5-11(8-10)15-12(17)9-14/h3-5,8H,6-7,9H2,1-2H3,(H,15,17)
• InChIKey: XRHKPSFNDHEYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026690
• PubChem SID: 160995727
• PubChem CID: 46736731

CALCULATED PROPERTIES

• Acid pKa: 13.623997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6565216
• LogD (pH = 7.4): 1.6565214
• Log P: 1.6565217
• Molar Refractivity: 76.1819 cm^3
• Polarizability: 28.351294 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false