Metabolite Desmethylselegiline

Name
Desmethylselegiline
Description
Not Available
Structure
Synonyms
Not Available
UNII
5F44WR1I53
CAS number
Not Available
Weight
Average: 173.259
Monoisotopic: 173.120449487
Chemical Formula
C12H15N
InChI Key
UUFAJPMQSFXDFR-LLVKDONJSA-N
InChI
InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3/t11-/m1/s1
IUPAC Name
[(2R)-1-phenylpropan-2-yl](prop-2-yn-1-yl)amine
SMILES
[H]C#CC([H])([H])N[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9500000000-919d3df7958586e85297
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-c94aabfa1e2cf7cbdff2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-662e9f5da8f7f39837db
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-8900000000-e9928112f3b6f710afcf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-9100000000-93234591b4d7706b2151
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-77831e209a08c67a15a6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-144.25047
predicted
DeepCCS 1.0 (2019)
[M+H]+146.14589
predicted
DeepCCS 1.0 (2019)
[M+Na]+151.82227
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C15476
ChemSpider
161558
ChEBI
79968
ChEMBL
CHEMBL145089
ZINC
ZINC000002564446
Predicted Properties
PropertyValueSource
Water Solubility0.0173 mg/mLALOGPS
logP2.08ALOGPS
logP2.46Chemaxon
logS-4ALOGPS
pKa (Strongest Basic)9.06Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area12.03 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity56.06 m3·mol-1Chemaxon
Polarizability20.68 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon