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
- Selegiline Desmethylselegiline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 144.25047 predictedDeepCCS 1.0 (2019) [M+H]+ 146.14589 predictedDeepCCS 1.0 (2019) [M+Na]+ 151.82227 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C15476
- ChemSpider
- 161558
- ChEBI
- 79968
- ChEMBL
- CHEMBL145089
- ZINC
- ZINC000002564446
- Predicted Properties
Property Value Source Water Solubility 0.0173 mg/mL ALOGPS logP 2.08 ALOGPS logP 2.46 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 9.06 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 4 Chemaxon Refractivity 56.06 m3·mol-1 Chemaxon Polarizability 20.68 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon