3-(2-bromoacetamido)-N-butylbenzamide

• ChemBase ID: 32345
• Molecular Formular: C13H17BrN2O2
• Molecular Mass: 313.19028
• Monoisotopic Mass: 312.04733979
• SMILES: C(=O)(c1cc(NC(=O)CBr)ccc1)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C13H17BrN2O2/c1-2-3-7-15-13(18)10-5-4-6-11(8-10)16-12(17)9-14/h4-6,8H,2-3,7,9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: BXYRONONHUWILA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026624
• PubChem SID: 160995652
• PubChem CID: 46736667

CALCULATED PROPERTIES

• Acid pKa: 13.314577
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3320103
• LogD (pH = 7.4): 2.33201
• Log P: 2.3320107
• Molar Refractivity: 76.5064 cm^3
• Polarizability: 28.150423 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false