Metabolite N-Desmethyldiphenhydramine

Name
N-Desmethyldiphenhydramine
Description
Not Available
Structure
Synonyms
2-(diphenylmethoxy)-N-methylethylamine / Monodesmethyldiphenhydramine / Nordiphenhydramine
External IDs
FAR 8328V / FAR-8328V
UNII
5SFV0923XI
CAS number
17471-10-2
Weight
Average: 241.3282
Monoisotopic: 241.146664235
Chemical Formula
C16H19NO
InChI Key
AGSLYHYWLYGAOU-UHFFFAOYSA-N
InChI
InChI=1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
IUPAC Name
[2-(diphenylmethoxy)ethyl](methyl)amine
SMILES
CNCCOC(C1=CC=CC=C1)C1=CC=CC=C1
Reactions
Human Metabolome Database
HMDB0060535
ChemSpider
37260
ZINC
ZINC000002003663
Predicted Properties
PropertyValueSource
Water Solubility0.00831 mg/mLALOGPS
logP3.09ALOGPS
logP3.27Chemaxon
logS-4.5ALOGPS
pKa (Strongest Basic)9.68Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area21.26 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity74.63 m3·mol-1Chemaxon
Polarizability28.09 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon