N-(5-amino-2-methylphenyl)-2-(propan-2-yloxy)benzamide

• ChemBase ID: 22796
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(c1c(OC(C)C)cccc1)Nc1cc(N)ccc1C
• Canonical SMILES: CC(Oc1ccccc1C(=O)Nc1cc(N)ccc1C)C
• InChI: InChI=1S/C17H20N2O2/c1-11(2)21-16-7-5-4-6-14(16)17(20)19-15-10-13(18)9-8-12(15)3/h4-11H,18H2,1-3H3,(H,19,20)
• InChIKey: YJVDZXDCQCTYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-(propan-2-yloxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-isopropoxybenzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-isopropoxybenzamide

Database IDs

• MDL Number: MFCD09997157
• PubChem SID: 160986103
• PubChem CID: 28306386

CALCULATED PROPERTIES

• Acid pKa: 12.568363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3445253
• LogD (pH = 7.4): 3.3650665
• Log P: 3.3653378
• Molar Refractivity: 86.9637 cm^3
• Polarizability: 32.044212 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false