{3-[(4,6,13,15-2H4)-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]propyl}(methyl)amine hydrochloride

• ChemBase ID: 166296
• Molecular Formular: C18H23ClN2
• Molecular Mass: 302.84162
• Monoisotopic Mass: 302.15497643
• SMILES: N1(c2c(CCc3c1cccc3)cccc2)CCCNC.Cl
• Canonical SMILES: CNCCCN1c2ccccc2CCc2c1cccc2.Cl
• InChI: InChI=1S/C18H22N2.ClH/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20;/h2-5,7-10,19H,6,11-14H2,1H3;1H
• InChIKey: XAEWZDYWZHIUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4,6,13,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]propyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {3-[(4,6,13,15-^2H₄)-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]propyl}(methyl)amine hydrochloride
• Synonyms: 10,11-Dihydro-N-methyl-5H-dibenz[b,f]azepine-5-propanamine-d4; G-35020-d4; JB-8181-d4; NSc-114901-d4; Norpramin-d4; Nortimil-d4; Pertofran-d4; Pertofrane-d4; Petylyl-d4; Desipramine-2,4,6,8-d4 Hydrochloride

Database IDs

• CAS Number: 61361-34-0
• PubChem SID: 162260429
• PubChem CID: 45038863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67586446
• LogD (pH = 7.4): 1.3685079
• Log P: 3.895521
• Molar Refractivity: 85.3109 cm^3
• Polarizability: 32.8434 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Beige Solid
• Melting Point: >201°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D290052

Labelled tricyclic antidepressant that is a more potent inhibitor of the norepinephrine transporter than the serotonin transporter.

REFERENCES

• Checkley, S.A, et al.: Br. J. Psychiatry, 138. 248 (1981)
• Zhu, M.Y., et al.: J. Neurochem., 70, 1547 (1981)
• Okugawa, G., et al.: J. Neuroindocrinol., 11, 887 (1981)
• Torres, G.E., et al.: Nat. Rev. Neurosci., 4, 13 (1981)