N-(3-aminophenyl)-3-propoxybenzamide

• ChemBase ID: 22687
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(Nc1cc(N)ccc1)c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C16H18N2O2/c1-2-9-20-15-8-3-5-12(10-15)16(19)18-14-7-4-6-13(17)11-14/h3-8,10-11H,2,9,17H2,1H3,(H,18,19)
• InChIKey: YQLJIHZERKTWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997107
• PubChem SID: 160985994
• PubChem CID: 28306315

CALCULATED PROPERTIES

• Acid pKa: 12.7896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9501123
• LogD (pH = 7.4): 2.9577637
• Log P: 2.9578638
• Molar Refractivity: 82.0277 cm^3
• Polarizability: 30.277235 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