N-(4-aminophenyl)-3-butoxybenzamide

• ChemBase ID: 23441
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1ccc(N)cc1)c1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C17H20N2O2/c1-2-3-11-21-16-6-4-5-13(12-16)17(20)19-15-9-7-14(18)8-10-15/h4-10,12H,2-3,11,18H2,1H3,(H,19,20)
• InChIKey: ZZTYLVPKTRGIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3-butoxybenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-3-butoxybenzamide
• Synonyms: N-(4-Aminophenyl)-3-butoxybenzamide

Database IDs

• MDL Number: MFCD09997455
• PubChem SID: 160986748
• PubChem CID: 18543253

CALCULATED PROPERTIES

• Acid pKa: 12.529929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3945127
• LogD (pH = 7.4): 3.4023287
• Log P: 3.4024324
• Molar Refractivity: 86.6287 cm^3
• Polarizability: 32.119484 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false