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

• ChemBase ID: 23073
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1C)N)Oc1ccccc1
• InChI: InChI=1S/C17H20N2O2/c1-3-16(21-14-7-5-4-6-8-14)17(20)19-15-10-9-13(18)11-12(15)2/h4-11,16H,3,18H2,1-2H3,(H,19,20)
• InChIKey: IVLRBYHHZYCHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997282
• PubChem SID: 160986380
• PubChem CID: 46735821

CALCULATED PROPERTIES

• Acid pKa: 13.038293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.487012
• LogD (pH = 7.4): 3.5034275
• Log P: 3.5036418
• Molar Refractivity: 85.6426 cm^3
• Polarizability: 32.06803 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false