Metabolite demethylmaprotiline
- Name
- demethylmaprotiline
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- G1GL9J364N
- CAS number
- Not Available
- Weight
- Average: 263.3767
Monoisotopic: 263.167399677 - Chemical Formula
- C19H21N
- InChI Key
- IFHUOEQJTQWFGJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2
- IUPAC Name
- 3-{tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl}propan-1-amine
- SMILES
- NCCCC12CCC(C3=CC=CC=C13)C1=CC=CC=C21
- Reactions
- Maprotiline demethylmaprotiline
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 168.7277806 predictedDarkChem Lite v0.1.0 [M-H]- 168.8919806 predictedDarkChem Lite v0.1.0 [M-H]- 163.74916 predictedDeepCCS 1.0 (2019) [M+H]+ 169.6371806 predictedDarkChem Lite v0.1.0 [M+H]+ 169.4386806 predictedDarkChem Lite v0.1.0 [M+H]+ 166.10718 predictedDeepCCS 1.0 (2019) [M+Na]+ 168.9365806 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.2055806 predictedDarkChem Lite v0.1.0 [M+Na]+ 172.20045 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060993
- ChemSpider
- 106651
- ChEBI
- 173873
- ChEMBL
- CHEMBL3618118
- Predicted Properties
Property Value Source Water Solubility 8.76e-05 mg/mL ALOGPS logP 4.87 ALOGPS logP 3.94 Chemaxon logS -6.5 ALOGPS pKa (Strongest Basic) 10.2 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 3 Chemaxon Refractivity 94.53 m3·mol-1 Chemaxon Polarizability 31.4 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon