Metabolite desmethylcyclobenzaprine
- Name
- desmethylcyclobenzaprine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- T6X8KQ83F4
- CAS number
- Not Available
- Weight
- Average: 261.3609
Monoisotopic: 261.151749613 - Chemical Formula
- C19H19N
- InChI Key
- XECQQDXTQRYYBH-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H19N/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
- IUPAC Name
- methyl(3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylidene}propyl)amine
- SMILES
- CNCCC=C1C2=CC=CC=C2C=CC2=CC=CC=C12
- Reactions
- Cyclobenzaprine desmethylcyclobenzaprine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.8365895 predictedDarkChem Lite v0.1.0 [M-H]- 158.82758 predictedDeepCCS 1.0 (2019) [M+H]+ 176.3679895 predictedDarkChem Lite v0.1.0 [M+H]+ 161.18558 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.9010895 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.27873 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060948
- ChemSpider
- 9531
- ChEBI
- 93101
- ChEMBL
- CHEMBL1557167
- ZINC
- ZINC000002040609
- Predicted Properties
Property Value Source Water Solubility 0.000995 mg/mL ALOGPS logP 4.43 ALOGPS logP 4.23 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) 10.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 12.03 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 97.33 m3·mol-1 Chemaxon Polarizability 30.95 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon