N-(5-amino-2-methylphenyl)-2-(2-methylpropoxy)benzamide

• ChemBase ID: 22774
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1c(OCC(C)C)cccc1)Nc1cc(N)ccc1C
• Canonical SMILES: CC(COc1ccccc1C(=O)Nc1cc(N)ccc1C)C
• InChI: InChI=1S/C18H22N2O2/c1-12(2)11-22-17-7-5-4-6-15(17)18(21)20-16-10-14(19)9-8-13(16)3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
• InChIKey: WTBPCAFGGGHBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-(2-methylpropoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-(2-methylpropoxy)benzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-isobutoxybenzamide

Database IDs

• MDL Number: MFCD09997140
• PubChem SID: 160986081
• PubChem CID: 28306367

CALCULATED PROPERTIES

• Acid pKa: 12.572264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8140872
• LogD (pH = 7.4): 3.8359687
• Log P: 3.836258
• Molar Refractivity: 91.5405 cm^3
• Polarizability: 33.88792 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false