2-(4-aminophenyl)-octahydro-1H-isoindole-1,3-dione

• ChemBase ID: 56113
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N1(C(=O)C2CCCCC2C1=O)c1ccc(cc1)N
• Canonical SMILES: O=C1C2CCCCC2C(=O)N1c1ccc(cc1)N
• InChI: InChI=1S/C14H16N2O2/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(16)18/h5-8,11-12H,1-4,15H2
• InChIKey: BYXNEIGIJKUGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-octahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(4-aminophenyl)-hexahydroisoindole-1,3-dione
• Synonyms: 2-(4-Aminophenyl)hexahydro-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD09730597
• PubChem SID: 162060876
• PubChem CID: 16783872

CALCULATED PROPERTIES

• Acid pKa: 17.54079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5678859
• LogD (pH = 7.4): 1.5705864
• Log P: 1.570621
• Molar Refractivity: 68.2049 cm^3
• Polarizability: 26.01086 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false