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Diphenhydramine Hydrochloride
CAS: 147-24-0 | C17H22ClNO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
147-24-0
Molecular Formula:
C17H22ClNO
Molecular Weight:
291.822 g/mol
Names and Synonyms:
Diphenhydramine Hydrochloride
Fenylhist
Alledryl
Amidryl
Bena-Fedrin
Bagodryl
Noctomin
Allergina
Sekundal D
Benocten
Halbmond
Benzhydrol β-dimethylaminoethyl ether hydrochloride
Resmin
Vena
Restamin
Benadril hydrochloride
Allergival
Allergan
Dimedrol hydrochloride
Dimedrol
Denydryl
Difenhydramine hydrochloride
2-Diphenylmethoxy-N,N-dimethylethylamine hydrochloride
Diphenhydramine hydrochloride
β-Dimethylaminoethyl benzhydryl ether hydrochloride
2-(Benzhydryloxy)-N,N-dimethylethylamine hydrochloride
Benzhydramine hydrochloride
Benadryl
Bena
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride
Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride (1:1)
[2-(Diphenylmethoxy)ethyl]dimethylamine hydrochloride
Psilo-Balsam
Dimedrolum
Theraflu
Benison
Asdrin
Benzantin
Histacyl
Benodine
Diphantine
Sedopretten
Syntedril
Benylin
Wehydryl
S 8
Dibondrin
Bax
Identifiers:
SMILES:
CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 291.82 g/mol | Legacy Database |
| cas-boiling-point | 163-167 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | Cl.O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=PCHPORCSPXIHLZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 166-170 °C None | Legacy Database |
| cas-name | Diphenhydramine hydrochloride None | Legacy Database |
| LogP | 3.776000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 291.822 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 291.138992004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 20 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.47 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.48100000000005 | RDKit |
