N-(3-amino-2-methylphenyl)-2-phenoxypropanamide

• ChemBase ID: 22961
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C(Oc1ccccc1)C
• Canonical SMILES: CC(C(=O)Nc1cccc(c1C)N)Oc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c1-11-14(17)9-6-10-15(11)18-16(19)12(2)20-13-7-4-3-5-8-13/h3-10,12H,17H2,1-2H3,(H,18,19)
• InChIKey: RDDMBLNLSKVOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09737320
• PubChem SID: 160986268
• PubChem CID: 16790542

CALCULATED PROPERTIES

• Acid pKa: 12.807929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9729433
• LogD (pH = 7.4): 2.981014
• Log P: 2.9811194
• Molar Refractivity: 81.1186 cm^3
• Polarizability: 30.225903 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