(3-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-methylpropyl)(methyl)amine

• ChemBase ID: 165826
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CC(CNC)C
• Canonical SMILES: CNCC(CN1c2ccccc2CCc2c1cccc2)C
• InChI: InChI=1S/C19H24N2/c1-15(13-20-2)14-21-18-9-5-3-7-16(18)11-12-17-8-4-6-10-19(17)21/h3-10,15,20H,11-14H2,1-2H3
• InChIKey: FUEUKSCRQNPXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-methylpropyl)(methyl)amine
• IUPAC Traditional name: (3-{2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-methylpropyl)(methyl)amine
• Synonyms: 10,11-Dihydro-N,β-dimethyl-5H-dibenz[b,f]azepine-5-propanamine; Desmethyltrimipramine; Monodemethyltrimiprimine; Monodesmethyltrimipramine; N-Desmethyltrimipramine; Nortrimipramine; N-Demethyl Trimipramine

Database IDs

• CAS Number: 2293-21-2
• PubChem SID: 162259959
• PubChem CID: 160632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1495653
• LogD (pH = 7.4): 1.747403
• Log P: 4.3748446
• Molar Refractivity: 89.7273 cm^3
• Polarizability: 34.67031 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Brown Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D231350

A metabolite of Trimipramine (T799000).

REFERENCES

• Zhang, J., et al.: Cancer Lett., 171, 153 (2001)
• Marella, M., et al.: J. Biol. Chem., 277, 25457 (2001)
• Llewelyn, C., et al.: Lancet, 363, 417 (2001)