Dimenhydrinate

C₂₄H₂₈ClN₅O₃CAS 523-87-5469.97 g/mol

Open in Covalent MOL file

Aryl halide Ether Tertiary amine

Properties

Molecular formula: C₂₄H₂₈ClN₅O₃
Molar mass: 469.97 g/mol
Exact mass: 469.1881 Da
Melting point: 102–107 °C
Water solubility: slightly soluble
logP: 2.97Crippen estimate
Polar surface area: 85.2 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 6

Hazards

Danger

H302 Harmful if swallowed99% of notifiers
H311 Toxic in contact with skin49.5% of notifiers
H315 Causes skin irritation50.5% of notifiers
H319 Causes serious eye irritation50.5% of notifiers
H330 Fatal if inhaled49.5% of notifiers
H335 May cause respiratory irritation49.5% of notifiers

Aggregated from 105 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

523-87-5

SMILES

CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2nc(Cl)[nH]c2n(C)c1=O

InChIKey

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

49 names · show all

1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl-, compd. with 2-(diphenylmethoxy)-N,N-dimethylethanamine (1:1)
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

Work with Dimenhydrinate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

8-Chlorotheophylline85-18-756 % similar Diphenhydramine58-73-148 % similar 3,9-Dihydro-1,3-dimethyl-8-(phenylmethyl)-1H-purine-2,6-dione2879-15-448 % similar Diphenhydramine hydrochloride147-24-046 % similar 8-(Dimethylamino)-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione5426-47-143 % similar Orphenadrine hydrochloride341-69-540 % similar Diphenhydramine citrate88637-37-039 % similar 1,3-Dimethyluric acid944-73-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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