Metabolite N,N-didemethyl orphenadrine
- Name
- N,N-didemethyl orphenadrine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- P0031UTJ0Z
- CAS number
- Not Available
- Weight
- Average: 241.3282
Monoisotopic: 241.146664235 - Chemical Formula
- C16H19NO
- InChI Key
- BJVWYJOLTICWGB-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H19NO/c1-13-7-5-6-10-15(13)16(18-12-11-17)14-8-3-2-4-9-14/h2-10,16H,11-12,17H2,1H3
- IUPAC Name
- 2-[(2-methylphenyl)(phenyl)methoxy]ethan-1-amine
- SMILES
- CC1=C(C=CC=C1)C(OCCN)C1=CC=CC=C1
- Reactions
- Orphenadrine N,N-didemethyl orphenadrine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.3177827 predictedDarkChem Lite v0.1.0 [M-H]- 154.20203 predictedDeepCCS 1.0 (2019) [M+H]+ 163.6252827 predictedDarkChem Lite v0.1.0 [M+H]+ 156.56001 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.0147827 predictedDarkChem Lite v0.1.0 [M+Na]+ 162.65318 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061165
- ChemSpider
- 32700649
- Predicted Properties
Property Value Source Water Solubility 0.0139 mg/mL ALOGPS logP 2.89 ALOGPS logP 3.35 Chemaxon logS -4.2 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 74.9 m3·mol-1 Chemaxon Polarizability 27.94 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