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: 166420
• Molecular Formular: C19H20ClN
• Molecular Mass: 297.8218
• Monoisotopic Mass: 297.12842733
• SMILES: C\1(=C/CCNC)/c2c(C=Cc3c1cccc3)cccc2.Cl
• Canonical SMILES: CNCC/C=C/1\c2ccccc2C=Cc2c1cccc2.Cl
• InChI: InChI=1S/C19H19N.ClH/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19;/h2-5,7-13,20H,6,14H2,1H3;1H
• InChIKey: UZMPCPFDZYTEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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-1-propanamine Hydrochloride; 10,11-Didehydronortriptyline Hydrochloride; N 7068 Hydrochloride; Norproheptatriene Hydrochloride; Ro 4-6011; Desmethyl Cyclobenzaprine Hydrochloride

Database IDs

• CAS Number: 438-59-5
• PubChem SID: 162260553
• PubChem CID: 9917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9959593
• LogD (pH = 7.4): 1.3821175
• Log P: 4.229965
• Molar Refractivity: 97.3291 cm^3
• Polarizability: 33.501976 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 175-177°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D291560

Desmethyl Cyclobenzaprine is a metabolite of Cyclobenzaprine.

REFERENCES

• Wang, R.W., et al.: Drug Metab. Dispos., 24, 786 (1996)