Metabolite N,N-didesmethyltramadol
- Name
- N,N-didesmethyltramadol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 233.3492
Monoisotopic: 233.177964363 - Chemical Formula
- C15H23NO
- InChI Key
- ZEXALIOABWHLJM-UKRRQHHQSA-N
- InChI
- InChI=1S/C15H23NO/c1-15(9-4-3-6-13(15)11-16)12-7-5-8-14(10-12)17-2/h5,7-8,10,13H,3-4,6,9,11,16H2,1-2H3/t13-,15-/m1/s1
- IUPAC Name
- 1-[(1S,2S)-2-(3-methoxyphenyl)-2-methylcyclohexyl]methanamine
- SMILES
- COC1=CC=CC(=C1)[C@@]1(C)CCCC[C@@H]1CN
- Reactions
- Tramadol N-Desmethyltramadol
- N-Desmethyltramadol N,O-didesmethyltramadol
- N-Desmethyltramadol N,N-didesmethyltramadol
- N,N-didesmethyltramadol N,N,O-tridesmethyl-tramadol
- Tramadol N-Desmethyltramadol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 162.3091463 predictedDarkChem Lite v0.1.0 [M-H]- 158.99419 predictedDeepCCS 1.0 (2019) [M+H]+ 162.9931463 predictedDarkChem Lite v0.1.0 [M+H]+ 161.35219 predictedDeepCCS 1.0 (2019) [M+Na]+ 163.0500463 predictedDarkChem Lite v0.1.0 [M+Na]+ 167.44533 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060849
- ChemSpider
- 30778598
- ZINC
- ZINC000095618727
- Predicted Properties
Property Value Source Water Solubility 0.00243 mg/mL ALOGPS logP 3.93 ALOGPS logP 3.05 Chemaxon logS -5 ALOGPS pKa (Strongest Basic) 10.04 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 35.25 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.25 m3·mol-1 Chemaxon Polarizability 27.72 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon