N-(3-aminophenyl)-2-(4-methylphenoxy)acetamide

• ChemBase ID: 22618
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1cc(N)ccc1)COc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)N)COc1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O2/c1-11-5-7-14(8-6-11)19-10-15(18)17-13-4-2-3-12(16)9-13/h2-9H,10,16H2,1H3,(H,17,18)
• InChIKey: LYJAVOQFZFVWQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(4-methylphenoxy)acetamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(4-methylphenoxy)acetamide
• Synonyms: N-(3-Aminophenyl)-2-(4-methylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09802645
• PubChem SID: 160985925
• PubChem CID: 20118129

CALCULATED PROPERTIES

• Acid pKa: 12.554889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4028215
• LogD (pH = 7.4): 2.412231
• Log P: 2.4123552
• Molar Refractivity: 76.6247 cm^3
• Polarizability: 28.382133 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