2-{[(2-ethylphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 71535
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1ccc(c(CC)c1)NCN1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: CCc1ccccc1NCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-2-12-7-3-6-10-15(12)18-11-19-16(20)13-8-4-5-9-14(13)17(19)21/h3-10,18H,2,11H2,1H3
• InChIKey: KYLVBZLISCEGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-ethylphenyl)amino]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(2-ethylphenyl)amino]methyl}isoindole-1,3-dione
• Synonyms: 2-{[(2-Ethylphenyl)amino]methyl}-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162104001
• PubChem CID: 678999

CALCULATED PROPERTIES

• Acid pKa: 17.300203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.259062
• LogD (pH = 7.4): 3.2596812
• Log P: 3.259689
• Molar Refractivity: 82.946 cm^3
• Polarizability: 30.306095 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT