Metabolite Desmethylnortriptyline
- Name
- Desmethylnortriptyline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- 4444-42-2
- Weight
- Average: 249.3502
Monoisotopic: 249.151749613 - Chemical Formula
- C18H19N
- InChI Key
- PTQFRALDEONNOA-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H19N/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-10H,5,11-13,19H2
- IUPAC Name
- 3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propan-1-amine
- SMILES
- NCCC=C1C2=CC=CC=C2CCC2=CC=CC=C12
- Reactions
- Nortriptyline Desmethylnortriptyline
- E-10-Hydroxynortriptyline E-10-Hydroxydesmethylnortriptyline
- E-10-Hydroxydesmethylnortriptyline Oxonortriptyline
- E-10-Hydroxynortriptyline E-10-Hydroxydesmethylnortriptyline
- Amitriptyline Nortriptyline
- Nortriptyline E-10-Hydroxynortriptyline
- Nortriptyline Desmethylnortriptyline
- Desmethylnortriptyline E-10-Hydroxydesmethylnortriptyline
- Nortriptyline Desmethylnortriptyline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.1561444 predictedDarkChem Lite v0.1.0 [M-H]- 170.4432444 predictedDarkChem Lite v0.1.0 [M-H]- 154.92006 predictedDeepCCS 1.0 (2019) [M+H]+ 171.4671444 predictedDarkChem Lite v0.1.0 [M+H]+ 171.6201444 predictedDarkChem Lite v0.1.0 [M+H]+ 157.27806 predictedDeepCCS 1.0 (2019) [M+Na]+ 170.5338444 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.9995444 predictedDarkChem Lite v0.1.0 [M+Na]+ 163.3712 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060531
- ChemSpider
- 141248
- ChEBI
- 173774
- ChEMBL
- CHEMBL3544604
- Predicted Properties
Property Value Source Water Solubility 0.000962 mg/mL ALOGPS logP 4.42 ALOGPS logP 3.99 Chemaxon logS -5.4 ALOGPS pKa (Strongest Basic) 10.17 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 91.44 m3·mol-1 Chemaxon Polarizability 29.7 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon