4-{[(3,5-dimethylphenyl)amino]methyl}-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

• ChemBase ID: 71555
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C12C=CC(C3C1C(=O)N(C3=O)CNc1cc(cc(c1)C)C)C2
• Canonical SMILES: O=C1C2C3C=CC(C2C(=O)N1CNc1cc(C)cc(c1)C)C3
• InChI: InChI=1S/C18H20N2O2/c1-10-5-11(2)7-14(6-10)19-9-20-17(21)15-12-3-4-13(8-12)16(15)18(20)22/h3-7,12-13,15-16,19H,8-9H2,1-2H3
• InChIKey: NFPIJIHWIQTZNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3,5-dimethylphenyl)amino]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• IUPAC Traditional name: 4-{[(3,5-dimethylphenyl)amino]methyl}-4-azatricyclo[5.2.1.0^2,^6]dec-8-ene-3,5-dione
• Synonyms: 2-{[(3,5-Dimethylphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3-dione

Database IDs

• PubChem SID: 162103814
• PubChem CID: 66524072

CALCULATED PROPERTIES

• Acid pKa: 17.835192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4546425
• LogD (pH = 7.4): 2.4568253
• Log P: 2.4568532
• Molar Refractivity: 86.7122 cm^3
• Polarizability: 32.26639 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT