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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0596-1930000000-cd75c3521c488cd06441
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0690000000-7b48a1ba7c9f02982893
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-7303c6f2391107c2e570
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-1690000000-c7a58dbe48e87e997489
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9400000000-5b590198dd349fd6732c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0910000000-cddf2a50a3a82538e2ce
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-7900000000-95dab882be40e981241f
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.460002
predicted
DarkChem Lite v0.1.0
[M-H]-165.17041
predicted
DeepCCS 1.0 (2019)
[M+H]+194.128902
predicted
DarkChem Lite v0.1.0
[M+H]+167.5284
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.660902
predicted
DarkChem Lite v0.1.0
[M+Na]+173.62155
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060891
ChemSpider
4947261
ChEBI
173976
ZINC
ZINC000005350905
Predicted Properties
PropertyValueSource
Water Solubility0.000714 mg/mLALOGPS
logP5.5ALOGPS
logP5.14Chemaxon
logS-5.6ALOGPS
pKa (Strongest Basic)9Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity92.78 m3·mol-1Chemaxon
Polarizability33.78 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon