N-(4-aminophenyl)-2-(4-chlorophenoxy)acetamide

• ChemBase ID: 22742
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: C(=O)(Nc1ccc(N)cc1)COc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)COc1ccc(cc1)Cl
• InChI: InChI=1S/C14H13ClN2O2/c15-10-1-7-13(8-2-10)19-9-14(18)17-12-5-3-11(16)4-6-12/h1-8H,9,16H2,(H,17,18)
• InChIKey: PAOXTARLLUFVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(4-chlorophenoxy)acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(4-chlorophenoxy)acetamide
• Synonyms: N-(4-Aminophenyl)-2-(4-chlorophenoxy)acetamide

Database IDs

• MDL Number: MFCD01121478
• PubChem SID: 160986049
• PubChem CID: 16782915

CALCULATED PROPERTIES

• Acid pKa: 12.792633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4944236
• LogD (pH = 7.4): 2.502868
• Log P: 2.5029786
• Molar Refractivity: 76.3883 cm^3
• Polarizability: 28.486076 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false