N-(3-aminophenyl)-2-propoxybenzamide

• ChemBase ID: 22673
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(c1c(OCCC)cccc1)Nc1cc(N)ccc1
• Canonical SMILES: CCCOc1ccccc1C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C16H18N2O2/c1-2-10-20-15-9-4-3-8-14(15)16(19)18-13-7-5-6-12(17)11-13/h3-9,11H,2,10,17H2,1H3,(H,18,19)
• InChIKey: ONHOHLZJXKLIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997100
• PubChem SID: 160985980
• PubChem CID: 28306304

CALCULATED PROPERTIES

• Acid pKa: 12.507738
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9495199
• LogD (pH = 7.4): 2.9577544
• Log P: 2.9578638
• Molar Refractivity: 82.0277 cm^3
• Polarizability: 30.27934 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