N-(3-amino-4-methylphenyl)-2-phenoxyacetamide

• ChemBase ID: 45538
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: c1(cc(NC(=O)COc2ccccc2)ccc1C)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)C)COc1ccccc1
• InChI: InChI=1S/C15H16N2O2/c1-11-7-8-12(9-14(11)16)17-15(18)10-19-13-5-3-2-4-6-13/h2-9H,10,16H2,1H3,(H,17,18)
• InChIKey: BTYCCOJQIHANMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-2-phenoxyacetamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-2-phenoxyacetamide
• Synonyms: N-(3-Amino-4-methylphenyl)-2-phenoxyacetamide

Database IDs

• MDL Number: MFCD09946217
• PubChem SID: 162050301
• PubChem CID: 24706726

CALCULATED PROPERTIES

• Acid pKa: 12.651505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.406152
• LogD (pH = 7.4): 2.4122741
• Log P: 2.4123552
• Molar Refractivity: 76.6247 cm^3
• Polarizability: 28.382374 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