(2H3)methyl(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: 160547
• Molecular Formular: C20H24ClN
• Molecular Mass: 313.86426
• Monoisotopic Mass: 313.15972745
• SMILES: C1Cc2c(/C(=C\CCN(C)C)/c3c1cccc3)cccc2.Cl
• Canonical SMILES: CN(CC/C=C/1\c2ccccc2CCc2c1cccc2)C.Cl
• InChI: InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H
• InChIKey: KFYRPLNVJVHZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(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(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,N-dimethyl-1-propanamine-d3 Hydrochloride; Adepril-d3; Amineurin-d3; Domical-d3; Elavil-d3; Endep-d3; Euplit-d3; Laroxyl-d3; Tryptanol-d3; Tryptizol-d3; Amitriptyline-d3 Hydrochloride

Database IDs

• CAS Number: 342611-00-1
• PubChem SID: 162254682
• PubChem CID: 46780369

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3778014
• LogD (pH = 7.4): 2.477238
• Log P: 4.809535
• Molar Refractivity: 101.5072 cm^3
• Polarizability: 35.254482 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 196-197°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A633352

Labelled Amitriptyline (A633352). Antidepressant.

REFERENCES

• Blessel, K.W., et al.: Anal. Profiles Drug Subs., 3, 127 (1974)
• Tobe, A., et al.: Arzneim.-Forsch., 31, 1278 (1974)