(2H3)methyl({3-[(2E)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride

• ChemBase ID: 175723
• Molecular Formular: C19H22ClN
• Molecular Mass: 299.83768
• Monoisotopic Mass: 299.14407739
• SMILES: C1Cc2c(/C(=C\CCNC)/c3c1cccc3)cccc2.Cl
• Canonical SMILES: CNCC/C=C/1\c2ccccc2CCc2c1cccc2.Cl
• InChI: InChI=1S/C19H21N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-11,20H,6,12-14H2,1H3;1H
• InChIKey: SHAYBENGXDALFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl({3-[(2E)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl({3-[(2E)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl})amine hydrochloride
• Synonyms: 3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N-(methyl-d3)-1-propanamine Hydrochloride; Acetexa-d3; Allegron-d3; Nortrilen-d3; Norzepine-d3; Pamelor-d3; Sensival-d3; Vividyl-d3; Nortriptyline-d3 Hydrochloride

Database IDs

• CAS Number: 203784-52-5
• PubChem SID: 164231633
• PubChem CID: 45040130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1924809
• LogD (pH = 7.4): 1.578639
• Log P: 4.426487
• Molar Refractivity: 96.2125 cm^3
• Polarizability: 33.407597 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 213-215°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - N837002

Labelled tricyclic antidepressant.

REFERENCES

• Hale, J. L., et al.: Anal. Profiles Drug Subs., 1, 233 (1972)
• Rubin, E.H., et al.: J. Clin. Psychiatry, 46, 418 (1972)