N-(3-amino-2-methylphenyl)-2-butoxybenzamide

• ChemBase ID: 22980
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1c(OCCCC)cccc1)Nc1c(c(N)ccc1)C
• Canonical SMILES: CCCCOc1ccccc1C(=O)Nc1cccc(c1C)N
• InChI: InChI=1S/C18H22N2O2/c1-3-4-12-22-17-11-6-5-8-14(17)18(21)20-16-10-7-9-15(19)13(16)2/h5-11H,3-4,12,19H2,1-2H3,(H,20,21)
• InChIKey: HGZKTYKHCQYYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-butoxybenzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-butoxybenzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-butoxybenzamide

Database IDs

• MDL Number: MFCD09997244
• PubChem SID: 160986287
• PubChem CID: 28306512

CALCULATED PROPERTIES

• Acid pKa: 12.617216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9088988
• LogD (pH = 7.4): 3.915763
• Log P: 3.9158537
• Molar Refractivity: 91.6699 cm^3
• Polarizability: 33.888794 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