Metabolite N-Desmethylterbinafine
- Name
- N-Desmethylterbinafine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 277.4033
Monoisotopic: 277.183049741 - Chemical Formula
- C20H23N
- InChI Key
- IZJZLXQHMWUCIC-XBXARRHUSA-N
- InChI
- InChI=1S/C20H23N/c1-20(2,3)14-7-4-8-15-21-16-18-12-9-11-17-10-5-6-13-19(17)18/h4-6,8-13,21H,15-16H2,1-3H3/b8-4+
- IUPAC Name
- [(2E)-6,6-dimethylhept-2-en-4-yn-1-yl][(naphthalen-1-yl)methyl]amine
- SMILES
- CC(C)(C)C#C\C=C\CNCC1=CC=CC2=CC=CC=C12
- Reactions
- Terbinafine N-Desmethylterbinafine
- N-Desmethylterbinafine N-Desmethylhydroxyterbinafine
- N-Desmethylterbinafine N-Desmethylterbinafine dihydrodiol derivative (1)
- N-Desmethylterbinafine N-Desmethylterbinafine dihydrodiol derivative (2)
- Terbinafine N-Desmethylterbinafine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.460002 predictedDarkChem Lite v0.1.0 [M-H]- 165.17041 predictedDeepCCS 1.0 (2019) [M+H]+ 194.128902 predictedDarkChem Lite v0.1.0 [M+H]+ 167.5284 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.660902 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.62155 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060891
- ChemSpider
- 4947261
- ChEBI
- 173976
- ZINC
- ZINC000005350905
- Predicted Properties
Property Value Source Water Solubility 0.000714 mg/mL ALOGPS logP 5.5 ALOGPS logP 5.14 Chemaxon logS -5.6 ALOGPS pKa (Strongest Basic) 9 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 6 Chemaxon Refractivity 92.78 m3·mol-1 Chemaxon Polarizability 33.78 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon