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Diphenhydramine
CAS: 58-73-1 | C17H21NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
58-73-1
Molecular Formula:
C17H21NO
Molecular Mass:
255.36 g/mol
Names and Synonyms:
Diphenhydramine
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-
Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-
2-(Diphenylmethoxy)-N,N-dimethylethanamine
O-Benzhydryldimethylaminoethanol
2-(Benzhydryloxy)-N,N-dimethylethylamine
β-Dimethylaminoethanol diphenylmethyl ether
α-(2-Dimethylaminoethoxy)diphenylmethane
β-Dimethylaminoethylbenzhydrylether
Diphenhydramine
2-(Diphenylmethoxy)-N,N-dimethylethylamine
Probedryl
N-[2-(Diphenylmethoxy)ethyl]-N,N-dimethylamine
Benzhydramine
DPH
Dimedrol base
FAR 90X2
NSC 665800
N,N-Dimethyl-2-(diphenylmethoxy)ethylamine
2-Benzhydryloxy-N,N-dimethylethanamine
2-(Benzhydryloxy)-N,N-dimethylethanamine
Identifiers:
SMILES:
CN(C)CCOC(c1ccccc1)c1ccccc1
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
Key Properties
Boiling Point
150-165 °C @ Press: 2.0 Torr
CAS Common Chemistry
Melting Point
168 °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 | 255.36 g/mol | CAS Common Chemistry |
| 255.36100000000002 g/mol | RDKit | |
| 255.162314292 g/mol | RDKit | |
| Boiling Point | 150-165 °C @ Press: 2.0 Torr | CAS Common Chemistry |
| 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 |
| LogP | 3.3542000000000023 | RDKit |
| Molar Refractivity | 79.23300000000006 | RDKit |
