2-{[(2,5-dimethylphenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 71507
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: Cc1ccc(C)c(c1)NCN1C(=O)C2C(C1=O)CC=CC2
• Canonical SMILES: O=C1C2CC=CCC2C(=O)N1CNc1cc(C)ccc1C
• InChI: InChI=1S/C17H20N2O2/c1-11-7-8-12(2)15(9-11)18-10-19-16(20)13-5-3-4-6-14(13)17(19)21/h3-4,7-9,13-14,18H,5-6,10H2,1-2H3
• InChIKey: HBUQWJADZIRLFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,5-dimethylphenyl)amino]methyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(2,5-dimethylphenyl)amino]methyl}-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• Synonyms: 2-{[(2,5-Dimethylphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• PubChem SID: 162103621
• PubChem CID: 3785576

CALCULATED PROPERTIES

• Acid pKa: 17.603796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.78966
• LogD (pH = 7.4): 2.7910912
• Log P: 2.7911096
• Molar Refractivity: 84.0182 cm^3
• Polarizability: 31.152466 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT