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

• ChemBase ID: 22775
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1ccc(N)cc1)COc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N)COc1ccccc1C
• InChI: InChI=1S/C15H16N2O2/c1-11-4-2-3-5-14(11)19-10-15(18)17-13-8-6-12(16)7-9-13/h2-9H,10,16H2,1H3,(H,17,18)
• InChIKey: QBTHHXSZCPVATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00432452
• PubChem SID: 160986082
• PubChem CID: 746593

CALCULATED PROPERTIES

• Acid pKa: 12.792247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4034414
• LogD (pH = 7.4): 2.41224
• Log P: 2.4123552
• Molar Refractivity: 76.6247 cm^3
• Polarizability: 28.382526 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