N-(5-amino-2-methylphenyl)-4-butoxybenzamide

• ChemBase ID: 22767
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(Nc1cc(N)ccc1C)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)Nc1cc(N)ccc1C
• InChI: InChI=1S/C18H22N2O2/c1-3-4-11-22-16-9-6-14(7-10-16)18(21)20-17-12-15(19)8-5-13(17)2/h5-10,12H,3-4,11,19H2,1-2H3,(H,20,21)
• InChIKey: UQLZOOQZKYRBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-4-butoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-4-butoxybenzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-4-butoxybenzamide

Database IDs

• MDL Number: MFCD09945588
• PubChem SID: 160986074
• PubChem CID: 24706131

CALCULATED PROPERTIES

• Acid pKa: 13.171261
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8946102
• LogD (pH = 7.4): 3.915579
• Log P: 3.9158537
• Molar Refractivity: 91.6699 cm^3
• Polarizability: 33.885235 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