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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 2.967900000000001 RDKit
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

Molar

Property Value Source
Molar Refractivity 130.81870000000004 RDKit

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