N-(4-aminophenyl)-2-phenoxybutanamide

• ChemBase ID: 23197
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(Nc1ccc(N)cc1)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)N)Oc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c1-2-15(20-14-6-4-3-5-7-14)16(19)18-13-10-8-12(17)9-11-13/h3-11,15H,2,17H2,1H3,(H,18,19)
• InChIKey: RUFRWNYRIUSWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997361
• PubChem SID: 160986504
• PubChem CID: 46735837

CALCULATED PROPERTIES

• Acid pKa: 13.024834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9803228
• LogD (pH = 7.4): 2.9900935
• Log P: 2.9902205
• Molar Refractivity: 80.6014 cm^3
• Polarizability: 30.302114 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