N-(4-amino-2-methylphenyl)-2-phenoxyacetamide

• ChemBase ID: 23025
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: N(c1c(cc(N)cc1)C)C(=O)COc1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1ccccc1
• InChI: InChI=1S/C15H16N2O2/c1-11-9-12(16)7-8-14(11)17-15(18)10-19-13-5-3-2-4-6-13/h2-9H,10,16H2,1H3,(H,17,18)
• InChIKey: LSAMLFCYHDNOKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-phenoxyacetamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-phenoxyacetamide

Database IDs

• MDL Number: MFCD03906888
• PubChem SID: 160986332
• PubChem CID: 960659

CALCULATED PROPERTIES

• Acid pKa: 12.797558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3972554
• LogD (pH = 7.4): 2.41216
• Log P: 2.4123552
• Molar Refractivity: 76.6247 cm^3
• Polarizability: 28.38218 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