N-(4-aminophenyl)-2-(propan-2-yloxy)benzamide

• ChemBase ID: 23541
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(c1c(OC(C)C)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: CC(Oc1ccccc1C(=O)Nc1ccc(cc1)N)C
• InChI: InChI=1S/C16H18N2O2/c1-11(2)20-15-6-4-3-5-14(15)16(19)18-13-9-7-12(17)8-10-13/h3-11H,17H2,1-2H3,(H,18,19)
• InChIKey: BEZYBGICSSLFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(propan-2-yloxy)benzamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-isopropoxybenzamide
• Synonyms: N-(4-Aminophenyl)-2-isopropoxybenzamide

Database IDs

• MDL Number: MFCD09997533
• PubChem SID: 160986848
• PubChem CID: 28306918

CALCULATED PROPERTIES

• Acid pKa: 12.243211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8441617
• LogD (pH = 7.4): 2.851812
• Log P: 2.8519163
• Molar Refractivity: 81.9225 cm^3
• Polarizability: 30.278063 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false