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

• ChemBase ID: 22953
• Molecular Formular: C14H13ClN2O2
• Molecular Mass: 276.71822
• Monoisotopic Mass: 276.06655535
• SMILES: C(=O)(Nc1ccc(N)cc1)COc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)COc1ccccc1Cl
• InChI: InChI=1S/C14H13ClN2O2/c15-12-3-1-2-4-13(12)19-9-14(18)17-11-7-5-10(16)6-8-11/h1-8H,9,16H2,(H,17,18)
• InChIKey: IWNZSNJGLVHTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09732534
• PubChem SID: 160986260
• PubChem CID: 16785796

CALCULATED PROPERTIES

• Acid pKa: 12.790573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.494936
• LogD (pH = 7.4): 2.5028746
• Log P: 2.5029786
• Molar Refractivity: 76.3883 cm^3
• Polarizability: 28.512386 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