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Molecule
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 Mass
- 469.97 g/mol
Identifiers
CAS Registry Number
523-87-5
SMILES
CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O
InChI Key
NFLLKCVHYJRNRH-UHFFFAOYSA-N
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)
Names and Synonyms
- Dimenhydrinate Common Name
- 1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, compd. with 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1) Synonym
- Dimenhydrinate Synonym
- Theophylline, 8-chloro-, compd. with 2-(diphenylmethoxy)-N,N-dimethylethylamine (1:1) Synonym
- Ethylamine, 2-(diphenylmethoxy)-N,N-dimethyl-, compd. with 8-chlorotheophylline (1:1) Synonym
- Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, compd. with 8-chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione (1:1) Synonym
- Amosyt Synonym
- Anautine Synonym
- Andramine Synonym
- Chloranautine Synonym
- Diamarin Synonym
- 2-(Diphenylmethoxy)-N,N-dimethylethylamine 8-chlorotheophyllinate Synonym
- Dramamine Synonym
- Dramarin Synonym
- Dramyl Synonym
- Gravol Synonym
- Menhydrinate Synonym
- Novamin Synonym
- Novamine Synonym
- Supremal Synonym
- Travelin Synonym
- Travelmin Synonym
- Vomex A Synonym
- Xamamina Synonym
- Aviomarin Synonym
- Diphenhydrinate Synonym
- Gravinol Synonym
- Dramamin Synonym
- Reise-Engletten Synonym
- Neo-Navigan Synonym
- Dromyl Synonym
- Teodramin Synonym
- Permital Synonym
- Diphenhydramine 8-chlorotheophyllinate Synonym
- Gravinol (antiemetic) Synonym
- Emedyl Synonym
- Dramocen Synonym
- Removine Synonym
- Reidamine Synonym
- Dommanate Synonym
- Faston Synonym
- Epha Synonym
- Emes Synonym
- Antemin Synonym
- Dimate Synonym
- Travel-Gum Synonym
- NSC 117855 Synonym
- Theohydramine Synonym
- Dimigal Synonym
- Dramina Synonym
- Dramin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.97 g/mol | CAS Common Chemistry |
| 469.9730000000002 g/mol | RDKit | |
| 469.973 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 |
| 5 | 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 |
| 2.9679 | RDKit | |
| Molar Refractivity | 130.81870000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 469.18806743600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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 = 469.97 g/mol. Edit any field — others recompute live.
