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Molecule
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
Identifiers
CAS Registry Number
147-24-0
SMILES
CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
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
Names and Synonyms
- Diphenhydramine Hydrochloride Common Name
- Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride (1:1) Synonym
- Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride Synonym
- Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, hydrochloride Synonym
- Bena Synonym
- Benadryl Synonym
- Benzhydramine hydrochloride Synonym
- 2-(Benzhydryloxy)-N,N-dimethylethylamine hydrochloride Synonym
- β-Dimethylaminoethyl benzhydryl ether hydrochloride Synonym
- Diphenhydramine hydrochloride Synonym
- 2-Diphenylmethoxy-N,N-dimethylethylamine hydrochloride Synonym
- Difenhydramine hydrochloride Synonym
- Denydryl Synonym
- Dimedrol Synonym
- Dimedrol hydrochloride Synonym
- Allergan Synonym
- Allergival Synonym
- Benadril hydrochloride Synonym
- Restamin Synonym
- Vena Synonym
- Resmin Synonym
- Benzhydrol β-dimethylaminoethyl ether hydrochloride Synonym
- Halbmond Synonym
- Benocten Synonym
- Sekundal D Synonym
- Allergina Synonym
- Noctomin Synonym
- Bagodryl Synonym
- Bena-Fedrin Synonym
- Amidryl Synonym
- Alledryl Synonym
- Fenylhist Synonym
- Bax Synonym
- Dibondrin Synonym
- S 8 Synonym
- Wehydryl Synonym
- Benylin Synonym
- Syntedril Synonym
- Sedopretten Synonym
- Diphantine Synonym
- Benodine Synonym
- Histacyl Synonym
- Benzantin Synonym
- Asdrin Synonym
- Benison Synonym
- Theraflu Synonym
- Dimedrolum Synonym
- Psilo-Balsam Synonym
- [2-(Diphenylmethoxy)ethyl]dimethylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.82 g/mol | CAS Common Chemistry |
| 291.822 g/mol | RDKit | |
| 291.819 g/mol | chempirical lib | |
| 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 3.776000000000004 | RDKit |
| 3.776 | RDKit | |
| Molar Refractivity | 86.48100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 291.138992004 g/mol | RDKit |
| Boiling Point | 163-167 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
External Resources
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MW = 291.82 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H22ClNO.
