Metabolite N-[3-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol
- Name
- N-[3-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol
- Description
- Not Available
- Structure
Structure for N-[3-(N,NDiethylamino)propyl]-N-phenyl-2-aminoindan-5-ol
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 338.495
Monoisotopic: 338.235813594 - Chemical Formula
- C22H30N2O
- InChI Key
- LOCYZRRMXVRONA-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H30N2O/c1-3-23(4-2)13-8-14-24(20-9-6-5-7-10-20)21-15-18-11-12-22(25)17-19(18)16-21/h5-7,9-12,17,21,25H,3-4,8,13-16H2,1-2H3
- IUPAC Name
- 2-{[3-(diethylamino)propyl](phenyl)amino}-2,3-dihydro-1H-inden-5-ol
- SMILES
- [H]OC1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])(N(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.1109 predictedDeepCCS 1.0 (2019) [M+H]+ 187.82335 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.98018 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8512692
- Predicted Properties
Property Value Source Water Solubility 0.123 mg/mL ALOGPS logP 4.76 ALOGPS logP 4.24 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 10.45 Chemaxon pKa (Strongest Basic) 9.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.71 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.2 m3·mol-1 Chemaxon Polarizability 40.84 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 Yes Chemaxon