Metabolite Desethylaprindine

Name
Desethylaprindine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 294.442
Monoisotopic: 294.209598845
Chemical Formula
C20H26N2
InChI Key
JVKNBCGVGGFZLV-UHFFFAOYSA-N
InChI
InChI=1S/C20H26N2/c1-2-21-13-8-14-22(19-11-4-3-5-12-19)20-15-17-9-6-7-10-18(17)16-20/h3-7,9-12,20-21H,2,8,13-16H2,1H3
IUPAC Name
N-[3-(ethylamino)propyl]-N-phenyl-2,3-dihydro-1H-inden-2-amine
SMILES
[H]N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N(C1=C([H])C([H])=C([H])C([H])=C1[H])C1([H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2C1([H])[H]
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0190000000-881264dfee8c1d901924
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0390000000-3a929f4f4d1d10d1ecb1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-1920000000-95bac0e4d791de5b7e4d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-066u-2590000000-a64d4ce0e1d5d4f4ca90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-3900000000-2971ded18e32fbecda36
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-2930000000-b72776b35dc9687bcdb9
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-173.42563
predicted
DeepCCS 1.0 (2019)
[M+H]+175.32103
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.37517
predicted
DeepCCS 1.0 (2019)
ChemSpider
142839
Predicted Properties
PropertyValueSource
Water Solubility0.00766 mg/mLALOGPS
logP4.54ALOGPS
logP4.25Chemaxon
logS-4.6ALOGPS
pKa (Strongest Basic)10.3Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area15.27 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity95.17 m3·mol-1Chemaxon
Polarizability36.14 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon