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Dimenhydrinate
CAS: 523-87-5 | C24H28ClN5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
523-87-5
Molecular Formula:
C24H28ClN5O3
Molecular Weight:
469.9730000000002 g/mol
Names and Synonyms:
Dimenhydrinate
Faston
Epha
Dramin
Dramina
Dimigal
Theohydramine
NSC 117855
Travel-Gum
Dimate
Antemin
Emes
Dommanate
Reidamine
Removine
Dramocen
Emedyl
Gravinol (antiemetic)
Diphenhydramine 8-chlorotheophyllinate
Permital
Teodramin
Dromyl
Neo-Navigan
Reise-Engletten
Dramamin
Gravinol
Diphenhydrinate
Aviomarin
Xamamina
Vomex A
Travelmin
Travelin
Supremal
Novamine
Novamin
Menhydrinate
Gravol
Dramyl
Dramarin
Dramamine
2-(Diphenylmethoxy)-N,N-dimethylethylamine 8-chlorotheophyllinate
Diamarin
Chloranautine
Andramine
Anautine
Amosyt
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, compd. with 8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)
Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-, compd. with 8-chlorotheophylline (1:1)
Theophylline, 8-chloro-, compd. with 2-(diphenylmethoxy)-N,N-dimethylethylamine (1:1)
Dimenhydrinate
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, compd. with 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)
Identifiers:
SMILES:
CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O
InChI:
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)
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 | 469.97 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=2NC(Cl)=NC2N(C(=O)N1C)C.O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=NFLLKCVHYJRNRH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 102-107 °C None | Legacy Database |
| cas-name | Dimenhydrinate None | Legacy Database |
| LogP | 2.967900000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 469.9730000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 469.18806743600004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 33 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 7 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 85.15 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 130.81870000000004 | RDKit |
