4-(2-chloroacetamido)-N-propylbenzamide

• ChemBase ID: 27089
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)NCCC
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C12H15ClN2O2/c1-2-7-14-12(17)9-3-5-10(6-4-9)15-11(16)8-13/h3-6H,2,7-8H2,1H3,(H,14,17)(H,15,16)
• InChIKey: JGMDVRLMEAJEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-N-propylbenzamide
• IUPAC Traditional name: 4-(2-chloroacetamido)-N-propylbenzamide
• Synonyms: 4-[(Chloroacetyl)amino]-N-propylbenzamide

Database IDs

• MDL Number: MFCD08593625
• PubChem SID: 160990396
• PubChem CID: 16640629

CALCULATED PROPERTIES

• Acid pKa: 12.9619055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7019463
• LogD (pH = 7.4): 1.7019455
• Log P: 1.7019467
• Molar Refractivity: 68.9219 cm^3
• Polarizability: 25.426455 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