(2H3)methyl(methyl){3-[(2Z)-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}amine hydrochloride

• ChemBase ID: 165161
• Molecular Formular: C20H22ClN
• Molecular Mass: 311.84838
• Monoisotopic Mass: 311.14407739
• SMILES: C\1(=C/CCN(C)C)/c2c(C=Cc3c1cccc3)cccc2.Cl
• Canonical SMILES: CN(CC/C=C/1\c2ccccc2C=Cc2c1cccc2)C.Cl
• InChI: InChI=1S/C20H21N.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;/h3-6,8-14H,7,15H2,1-2H3;1H
• InChIKey: VXEAYBOGHINOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(methyl){3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl(methyl){3-[(2Z)-tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-ylidene]propyl}amine hydrochloride
• Synonyms: 3-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-N-methyl-N-(methyl-d3)-1-propanamine Hydrochloride; Flexeril-d3; Flexiban-d3; Cyclobenzaprine-d3 Hydrochloride

Database IDs

• PubChem SID: 162259294
• PubChem CID: 45038745

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1812798
• LogD (pH = 7.4): 2.2807164
• Log P: 4.6130133
• Molar Refractivity: 102.6238 cm^3
• Polarizability: 35.348446 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol; Water
• Apperance: White Solid
• Melting Point: 216-218°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C987752

Use as muscle relaxant (skeletal).

REFERENCES

• Cotton, M.L., et al.: Anal. Profiles Drug Subs., 17, 41 (1988)