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Dimenhydrinate
CAS: 523-87-5 | C24H28ClN5O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
523-87-5
Molecular Formula:
C24H28ClN5O3
Molecular Mass:
469.97 g/mol
Names and Synonyms:
Dimenhydrinate
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, compd. with 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)
Dimenhydrinate
Theophylline, 8-chloro-, compd. with 2-(diphenylmethoxy)-N,N-dimethylethylamine (1:1)
Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-, compd. with 8-chlorotheophylline (1:1)
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, compd. with 8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1)
Amosyt
Anautine
Andramine
Chloranautine
Diamarin
2-(Diphenylmethoxy)-N,N-dimethylethylamine 8-chlorotheophyllinate
Dramamine
Dramarin
Dramyl
Gravol
Menhydrinate
Novamin
Novamine
Supremal
Travelin
Travelmin
Vomex A
Xamamina
Aviomarin
Diphenhydrinate
Gravinol
Dramamin
Reise-Engletten
Neo-Navigan
Dromyl
Teodramin
Permital
Diphenhydramine 8-chlorotheophyllinate
Gravinol (antiemetic)
Emedyl
Dramocen
Removine
Reidamine
Dommanate
Faston
Epha
Emes
Antemin
Dimate
Travel-Gum
NSC 117855
Theohydramine
Dimigal
Dramina
Dramin
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)
Key Properties
Melting Point
102-107 °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 | 469.97 g/mol | CAS Common Chemistry |
| 469.9730000000002 g/mol | RDKit | |
| 469.18806743600004 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2NC(Cl)=NC2N(C(=O)N1C)C.O(CCN(C)C)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=NFLLKCVHYJRNRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-107 °C | CAS Common Chemistry |
| Name | Dimenhydrinate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 85.15 Ų | RDKit |
| LogP | 2.967900000000001 | RDKit |
| Molar Refractivity | 130.81870000000004 | RDKit |
