N-(3-amino-2-methylphenyl)-2-(2-methylpropoxy)benzamide

• ChemBase ID: 22984
• Molecular Formular: C18H22N2O2
• Molecular Mass: 298.37948
• Monoisotopic Mass: 298.16812795
• SMILES: C(=O)(c1c(OCC(C)C)cccc1)Nc1c(c(N)ccc1)C
• Canonical SMILES: CC(COc1ccccc1C(=O)Nc1cccc(c1C)N)C
• InChI: InChI=1S/C18H22N2O2/c1-12(2)11-22-17-10-5-4-7-14(17)18(21)20-16-9-6-8-15(19)13(16)3/h4-10,12H,11,19H2,1-3H3,(H,20,21)
• InChIKey: ZJUNTTVZEPBTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-(2-methylpropoxy)benzamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-(2-methylpropoxy)benzamide
• Synonyms: N-(3-Amino-2-methylphenyl)-2-isobutoxybenzamide

Database IDs

• MDL Number: MFCD09997248
• PubChem SID: 160986291
• PubChem CID: 28306516

CALCULATED PROPERTIES

• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.616864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8293035
• LogD (pH = 7.4): 3.836167
• Log P: 3.836258
• Molar Refractivity: 91.5405 cm^3
• Polarizability: 33.888783 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false