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

• ChemBase ID: 71503
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: COc1ccc(cc1)NCN1C(=O)C2C(C1=O)CC=CC2
• Canonical SMILES: COc1ccc(cc1)NCN1C(=O)C2C(C1=O)CC=CC2
• InChI: InChI=1S/C16H18N2O3/c1-21-12-8-6-11(7-9-12)17-10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-3,6-9,13-14,17H,4-5,10H2,1H3
• InChIKey: XITSOQZIMPFVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103998
• PubChem CID: 3114424

CALCULATED PROPERTIES

• Acid pKa: 18.88117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5919245
• LogD (pH = 7.4): 1.6064076
• Log P: 1.6065955
• Molar Refractivity: 80.399 cm^3
• Polarizability: 30.152693 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT