N-(3-amino-4-chlorophenyl)-3-(2-methylpropoxy)benzamide

• ChemBase ID: 23470
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)C(=O)Nc1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C17H19ClN2O2/c1-11(2)10-22-14-5-3-4-12(8-14)17(21)20-13-6-7-15(18)16(19)9-13/h3-9,11H,10,19H2,1-2H3,(H,20,21)
• InChIKey: XMPGPWQDALKYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-3-(2-methylpropoxy)benzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-3-(2-methylpropoxy)benzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-3-isobutoxybenzamide

Database IDs

• MDL Number: MFCD09997470
• PubChem SID: 160986777
• PubChem CID: 28306811

CALCULATED PROPERTIES

• Acid pKa: 12.385745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9266117
• LogD (pH = 7.4): 3.9268737
• Log P: 3.9268813
• Molar Refractivity: 91.3041 cm^3
• Polarizability: 33.983517 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false