Product Ingredient Diphenhydramine hydrochloridefor DB01075 (Diphenhydramine)

Name
Diphenhydramine hydrochloride
Drug
DB01075 (Diphenhydramine)
Structure
Thumb
Synonyms
Diphenhydramine HCl
UNII
TC2D6JAD40
CAS Number
147-24-0
Weight
Average: 291.816
Monoisotopic: 291.138992038
Chemical Formula
C17H22ClNO
InChI Key
PCHPORCSPXIHLZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO.ClH/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,17H,13-14H2,1-2H3;1H
IUPAC Name
[2-(diphenylmethoxy)ethyl]dimethylamine hydrochloride
SMILES
Cl.CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1
External Links
KEGG Compound
C07784
PubChem Compound
8980
ChemSpider
8632
ChEBI
4637
ChEMBL
CHEMBL1620
Predicted Properties
PropertyValueSource
Water Solubility0.0752 mg/mLALOGPS
logP3.44ALOGPS
logP3.65ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)8.87ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity79.93 m3·mol-1ChemAxon
Polarizability29.88 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon