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Molecule
Diphenhydramine
CAS: 58-73-1 · C17H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58-73-1
- Molecular Formula
- C17H21NO
- Molecular Mass
- 255.36 g/mol
Identifiers
CAS Registry Number
58-73-1
SMILES
CN(C)CCOC(c1ccccc1)c1ccccc1
InChI Key
ZZVUWRFHKOJYTH-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO/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
Names and Synonyms
- Diphenhydramine Common Name
- Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl- Synonym
- Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl- Synonym
- 2-(Diphenylmethoxy)-N,N-dimethylethanamine Synonym
- O-Benzhydryldimethylaminoethanol Synonym
- 2-(Benzhydryloxy)-N,N-dimethylethylamine Synonym
- β-Dimethylaminoethanol diphenylmethyl ether Synonym
- α-(2-Dimethylaminoethoxy)diphenylmethane Synonym
- β-Dimethylaminoethylbenzhydrylether Synonym
- Diphenhydramine Synonym
- 2-(Diphenylmethoxy)-N,N-dimethylethylamine Synonym
- Probedryl Synonym
- N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine Synonym
- Benzhydramine Synonym
- DPH Synonym
- Dimedrol base Synonym
- FAR 90X2 Synonym
- NSC 665800 Synonym
- N,N-Dimethyl-2-(diphenylmethoxy)ethylamine Synonym
- 2-Benzhydryloxy-N,N-dimethylethanamine Synonym
- 2-(Benzhydryloxy)-N,N-dimethylethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.36 g/mol | CAS Common Chemistry |
| 255.36100000000002 g/mol | RDKit | |
| 255.361 g/mol | RDKit | |
| Canonical SMILES | O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO/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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZVUWRFHKOJYTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C | CAS Common Chemistry |
| Name | Diphenhydramine | CAS Common Chemistry |
| Heavy Atom Count | 19 | 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 | 3.3542000000000023 | RDKit |
| 3.3542 | RDKit | |
| 3.6 | chempirical lib | |
| Molar Refractivity | 79.23300000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 255.162314292 g/mol | RDKit |
| Boiling Point | 150-165 °C @ 2.0 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 255.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21NO.
