Metabolite N-didesmethylpheniramine

Name
N-didesmethylpheniramine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 212.296
Monoisotopic: 212.131348523
Chemical Formula
C14H16N2
InChI Key
QKPGFEJOOCZPPH-UHFFFAOYSA-N
InChI
InChI=1S/C14H16N2/c15-10-9-13(12-6-2-1-3-7-12)14-8-4-5-11-16-14/h1-8,11,13H,9-10,15H2
IUPAC Name
3-phenyl-3-(pyridin-2-yl)propan-1-amine
SMILES
NCCC(C1=CC=CC=C1)C1=CC=CC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-a3c6d90446f04addaa45
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0490000000-0c0c58e07d73cc573281
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-1900000000-1700fee21d973f430f85
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0403-5950000000-54b5560e713697c62484
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00l6-9710000000-31c893a8a5dbb3eba191
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-7900000000-1f6a1828ab3f317e76db
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-141.3727
predicted
DeepCCS 1.0 (2019)
[M+H]+143.7307
predicted
DeepCCS 1.0 (2019)
[M+Na]+152.06668
predicted
DeepCCS 1.0 (2019)
ChemSpider
141677
Predicted Properties
PropertyValueSource
logP2.17Chemaxon
pKa (Strongest Basic)10.03Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.91 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity65.98 m3·mol-1Chemaxon
Polarizability24.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon