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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 Mass:
291.82 g/mol
Names and Synonyms:
Diphenhydramine Hydrochloride
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride (1:1)
Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride
Bena
Benadryl
Benzhydramine hydrochloride
2-(Benzhydryloxy)-N,N-dimethylethylamine hydrochloride
β-Dimethylaminoethyl benzhydryl ether hydrochloride
Diphenhydramine hydrochloride
2-Diphenylmethoxy-N,N-dimethylethylamine hydrochloride
Difenhydramine hydrochloride
Denydryl
Dimedrol
Dimedrol hydrochloride
Allergan
Allergival
Benadril hydrochloride
Restamin
Vena
Resmin
Benzhydrol β-dimethylaminoethyl ether hydrochloride
Halbmond
Benocten
Sekundal D
Allergina
Noctomin
Bagodryl
Bena-Fedrin
Amidryl
Alledryl
Fenylhist
Bax
Dibondrin
S 8
Wehydryl
Benylin
Syntedril
Sedopretten
Diphantine
Benodine
Histacyl
Benzantin
Asdrin
Benison
Theraflu
Dimedrolum
Psilo-Balsam
[2-(Diphenylmethoxy)ethyl]dimethylamine hydrochloride
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
Key Properties
Boiling Point
163-167 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
166-170 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.82 g/mol | CAS Common Chemistry |
| 291.822 g/mol | RDKit | |
| 291.138992004 g/mol | RDKit | |
| Boiling Point | 163-167 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | Cl.O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PCHPORCSPXIHLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-170 °C | CAS Common Chemistry |
| Name | Diphenhydramine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 3.776000000000004 | RDKit |
| Molar Refractivity | 86.48100000000005 | RDKit |
