N-(3-aminophenyl)-2-phenoxybutanamide

• ChemBase ID: 22659
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1ccccc1)CC
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1)N)Oc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c1-2-15(20-14-9-4-3-5-10-14)16(19)18-13-8-6-7-12(17)11-13/h3-11,15H,2,17H2,1H3,(H,18,19)
• InChIKey: VCIGMNQDCSZTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-phenoxybutanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-phenoxybutanamide
• Synonyms: N-(3-Aminophenyl)-2-phenoxybutanamide

Database IDs

• MDL Number: MFCD09997090
• PubChem SID: 160985966
• PubChem CID: 46735778

CALCULATED PROPERTIES

• Acid pKa: 12.60981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9798732
• LogD (pH = 7.4): 2.990086
• Log P: 2.9902205
• Molar Refractivity: 80.6014 cm^3
• Polarizability: 30.30324 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