3-(2-bromoacetamido)-N,N-dipropylbenzamide

• ChemBase ID: 32397
• Molecular Formular: C15H21BrN2O2
• Molecular Mass: 341.24344
• Monoisotopic Mass: 340.07863992
• SMILES: C(=O)(c1cc(NC(=O)CBr)ccc1)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)c1cccc(c1)NC(=O)CBr)CCC
• InChI: InChI=1S/C15H21BrN2O2/c1-3-8-18(9-4-2)15(20)12-6-5-7-13(10-12)17-14(19)11-16/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,17,19)
• InChIKey: VTIHCZBVLJQLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026668
• PubChem SID: 160995704
• PubChem CID: 46736713

CALCULATED PROPERTIES

• Acid pKa: 13.331494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9904466
• LogD (pH = 7.4): 2.9904478
• Log P: 2.9904485
• Molar Refractivity: 86.0747 cm^3
• Polarizability: 31.790081 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false