Metabolite N-Desmethylvenlafaxine
- Name
- N-Desmethylvenlafaxine
- Description
- Not Available
- Structure
Structure for N-Desmethylvenlafaxine
- Synonyms
- Not Available
- UNII
- 19V5EX4E8B
- CAS number
- Not Available
- Weight
- Average: 263.3752
Monoisotopic: 263.188529049 - Chemical Formula
- C16H25NO2
- InChI Key
- MKAFOJAJJMUXLW-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
- IUPAC Name
- 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol
- SMILES
- CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.4214649 predictedDarkChem Lite v0.1.0 [M-H]- 161.94228 predictedDeepCCS 1.0 (2019) [M+H]+ 175.8658649 predictedDarkChem Lite v0.1.0 [M+H]+ 164.30028 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.2629649 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.39343 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0013892
- ChemSpider
- 2741972
- BindingDB
- 50367952
- ChEBI
- 83525
- ChEMBL
- CHEMBL1119
- Predicted Properties
Property Value Source Water Solubility 0.077 mg/mL ALOGPS logP 2.9 ALOGPS logP 2.36 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 14.42 Chemaxon pKa (Strongest Basic) 9.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 41.49 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 77.73 m3·mol-1 Chemaxon Polarizability 30.53 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon