Metabolite N-desmethylpheniramine

Name
N-desmethylpheniramine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 226.323
Monoisotopic: 226.146998588
Chemical Formula
C15H18N2
InChI Key
GDCVFNAQLOMGMS-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3
IUPAC Name
methyl[3-phenyl-3-(pyridin-2-yl)propyl]amine
SMILES
CNCCC(C1=CC=CC=C1)C1=CC=CC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002b-0970000000-6f5afb58257ebfdc4b68
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-2cba5ea4882b572cb43a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-055b-3940000000-09f3f34e5770fced5177
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9210000000-5b3b241b2bf3989c5d0e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-7900000000-3b32befeef7dd27ff772
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0frx-8910000000-e2f0c230b1e8d98cb4a5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-145.22362
predicted
DeepCCS 1.0 (2019)
[M+H]+147.67537
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.0457
predicted
DeepCCS 1.0 (2019)
ChemSpider
141676
Predicted Properties
PropertyValueSource
logP2.6Chemaxon
pKa (Strongest Basic)10.18Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area24.92 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity70.75 m3·mol-1Chemaxon
Polarizability26.46 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon