bis(13C)methyl({3-[(2E)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene](1-13C)propyl})amine hydrochloride

• ChemBase ID: 160548
• Molecular Formular: C20H24ClN
• Molecular Mass: 316.84222451
• Monoisotopic Mass: 316.16979197
• SMILES: Cl.C1Cc2c(/C(=C\C[13CH2]N([13CH3])[13CH3])/c3c1cccc3)cccc2
• Canonical SMILES: [13CH3]N([13CH2]C/C=C/1\c2ccccc2CCc2c1cccc2)[13CH3].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/i1+1,2+1,15+1
• InChIKey: KFYRPLNVJVHZGT-DGIKSOBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^1^3C)methyl({3-[(2E)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene](1-^1^3C)propyl})amine hydrochloride
• IUPAC Traditional name: bis(^1^3C)methyl({3-[(2E)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene](1-^1^3C)propyl})amine hydrochloride
• Synonyms: 3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine-13C3 Hydrochloride; Adepril-13C3; Amineurin-13C3; Domical-13C3; Elavil-13C3; Endep-13C3; Euplit-13C3; Laroxyl-13C3; Tryptanol-13C3; Tryptizol-13C3; Amitriptyline-13C3 Hydrochloride

Database IDs

• PubChem SID: 162254683
• PubChem CID: 71313374

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

DETAILS

Toronto Research Chemicals - A633353

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)