N-(4-amino-2-chlorophenyl)-2-phenylacetamide

• ChemBase ID: 45412
• Molecular Formular: C14H13ClN2O
• Molecular Mass: 260.71882
• Monoisotopic Mass: 260.07164073
• SMILES: C(=O)(Nc1c(cc(N)cc1)Cl)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1Cl)N)Cc1ccccc1
• InChI: InChI=1S/C14H13ClN2O/c15-12-9-11(16)6-7-13(12)17-14(18)8-10-4-2-1-3-5-10/h1-7,9H,8,16H2,(H,17,18)
• InChIKey: LNHXXKGZCHMAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)-2-phenylacetamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)-2-phenylacetamide
• Synonyms: N-(4-Amino-2-chlorophenyl)-2-phenylacetamide

Database IDs

• MDL Number: MFCD03906886
• PubChem SID: 162050175
• PubChem CID: 960662

CALCULATED PROPERTIES

• Acid pKa: 13.45672
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8175132
• LogD (pH = 7.4): 2.8203778
• Log P: 2.8204148
• Molar Refractivity: 75.1481 cm^3
• Polarizability: 27.815828 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false