Metabolite N,N-Didesmethyldiphenhydramine

Name
N,N-Didesmethyldiphenhydramine
Description
Not Available
Structure
Synonyms
Not Available
UNII
YCO6ZP0WF3
CAS number
Not Available
Weight
Average: 227.3016
Monoisotopic: 227.131014171
Chemical Formula
C15H17NO
InChI Key
NFJFUDGBWGXTHS-UHFFFAOYSA-N
InChI
InChI=1S/C15H17NO/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12,16H2
IUPAC Name
2-(diphenylmethoxy)ethan-1-amine
SMILES
NCCOC(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-014i-4900000000-50c72aa7a456f4d832c7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0930000000-42f4f87c4ba5f5b83645
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-64858d5bff6d965ed78a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ar0-0290000000-618c4c1d41b52e9b42e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9500000000-44f6b084b5c94a874de0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-ba8fc48e4c562556b020
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-4900000000-cab36de6ac0151b92dbb
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.6877846
predicted
DarkChem Lite v0.1.0
[M-H]-149.77007
predicted
DeepCCS 1.0 (2019)
[M+H]+159.8193846
predicted
DarkChem Lite v0.1.0
[M+H]+152.12807
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.9420846
predicted
DarkChem Lite v0.1.0
[M+Na]+158.2212
predicted
DeepCCS 1.0 (2019)
ChemSpider
33170
BindingDB
50434555
ChEMBL
CHEMBL2386007
Predicted Properties
PropertyValueSource
Water Solubility0.0766 mg/mLALOGPS
logP2.69ALOGPS
logP2.84Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)9.44Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area35.25 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity69.86 m3·mol-1Chemaxon
Polarizability26.05 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon