N-(3-amino-4-chlorophenyl)-3-phenylpropanamide

• ChemBase ID: 23124
• Molecular Formular: C15H15ClN2O
• Molecular Mass: 274.7454
• Monoisotopic Mass: 274.08729079
• SMILES: c1(cc(NC(=O)CCc2ccccc2)ccc1Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)CCc1ccccc1
• InChI: InChI=1S/C15H15ClN2O/c16-13-8-7-12(10-14(13)17)18-15(19)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9,17H2,(H,18,19)
• InChIKey: YNYOLUIDHONVQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-3-phenylpropanamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-3-phenylpropanamide

Database IDs

• MDL Number: MFCD09740936
• PubChem SID: 160986431
• PubChem CID: 16794110

CALCULATED PROPERTIES

• Acid pKa: 14.068573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2645853
• LogD (pH = 7.4): 3.2649782
• Log P: 3.2649834
• Molar Refractivity: 79.7491 cm^3
• Polarizability: 29.644848 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false