Metabolite N,N-Didesmethyldiphenhydramine
- Name
- N,N-Didesmethyldiphenhydramine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- YCO6ZP0WF3
- CAS number
- Not Available
- Weight
- Average: 227.3016
Monoisotopic: 227.131014171 - Chemical Formula
- C15H17NO
- InChI Key
- NFJFUDGBWGXTHS-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H17NO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2
- IUPAC Name
- 2-(diphenylmethoxy)ethan-1-amine
- SMILES
- NCCOC(C1=CC=CC=C1)C1=CC=CC=C1
- Reactions
- Diphenhydramine N-Desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- N,N-Didesmethyldiphenhydramine Diphenylmethoxyacetic acid and N-Acetyl-N-desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- Dimenhydrinate 8-chlorotheophylline and Diphenhydramine
- Diphenhydramine Diphenhydramine N-glucuronide
- Diphenhydramine N-Desmethyldiphenhydramine
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- N,N-Didesmethyldiphenhydramine Diphenylmethoxyacetic acid
- N-Desmethyldiphenhydramine N,N-Didesmethyldiphenhydramine
- Diphenhydramine N-Desmethyldiphenhydramine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 159.6877846 predictedDarkChem Lite v0.1.0 [M-H]- 149.77007 predictedDeepCCS 1.0 (2019) [M+H]+ 159.8193846 predictedDarkChem Lite v0.1.0 [M+H]+ 152.12807 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.9420846 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.2212 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 33170
- BindingDB
- 50434555
- ChEMBL
- CHEMBL2386007
- Predicted Properties
Property Value Source Water Solubility 0.0766 mg/mL ALOGPS logP 2.69 ALOGPS logP 2.84 Chemaxon logS -3.5 ALOGPS pKa (Strongest Basic) 9.44 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 5 Chemaxon Refractivity 69.86 m3·mol-1 Chemaxon Polarizability 26.05 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