N-(4-aminophenyl)-2-butoxybenzamide

• ChemBase ID: 23275
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(c1c(OCCCC)cccc1)Nc1ccc(N)cc1
• Canonical SMILES: CCCCOc1ccccc1C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C17H20N2O2/c1-2-3-12-21-16-7-5-4-6-15(16)17(20)19-14-10-8-13(18)9-11-14/h4-11H,2-3,12,18H2,1H3,(H,19,20)
• InChIKey: DZSVONYENMOFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-butoxybenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-butoxybenzamide
• Synonyms: N-(4-Aminophenyl)-2-butoxybenzamide

Database IDs

• MDL Number: MFCD09997394
• PubChem SID: 160986582
• PubChem CID: 28306722

CALCULATED PROPERTIES

• Acid pKa: 12.247463
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3946702
• LogD (pH = 7.4): 3.402328
• Log P: 3.4024324
• Molar Refractivity: 86.6287 cm^3
• Polarizability: 32.121593 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