N-(3-aminophenyl)-4-butoxybenzamide

• ChemBase ID: 22663
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1cc(N)ccc1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C17H20N2O2/c1-2-3-11-21-16-9-7-13(8-10-16)17(20)19-15-6-4-5-14(18)12-15/h4-10,12H,2-3,11,18H2,1H3,(H,19,20)
• InChIKey: QQGNGWYCCWXSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09930469
• PubChem SID: 160985970
• PubChem CID: 24692159

CALCULATED PROPERTIES

• Acid pKa: 13.106396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3945296
• LogD (pH = 7.4): 3.402331
• Log P: 3.4024324
• Molar Refractivity: 86.6287 cm^3
• Polarizability: 32.12004 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