Deanol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Deanol
Accession Number
DB13352
Type
Small Molecule
Groups
Experimental
Description

Deanol is commonly referred to as 2-(dimethylamino)ethanol, dimethylaminoethanol (DMAE) or dimethylethanolamine (DMEA). It holds tertiary amine and primary alcohol groups as functional groups. Deanol has been used in the treatment of attention deficit-hyperactivity disorder (ADHD), Alzheimer's disease, autism, and tardive dyskinesia. It has been also used as an ingredient in skin care, and in cognitive function- and mood-enhancing products.

Structure
Thumb
Synonyms
  • 2-(dimethylamino)ethanol
  • dimethylethanolamine
  • dimethylethanolamine
External IDs
NSC-2652
Categories
UNII
2N6K9DRA24
CAS number
108-01-0
Weight
Average: 89.1362
Monoisotopic: 89.084063979
Chemical Formula
C4H11NO
InChI Key
UEEJHVSXFDXPFK-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
IUPAC Name
2-(dimethylamino)ethan-1-ol
SMILES
CN(C)CCO

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AcemetacinThe therapeutic efficacy of Acemetacin can be decreased when used in combination with Deanol.Approved, Experimental, Investigational
VemurafenibThe risk or severity of QTc prolongation can be increased when Vemurafenib is combined with Deanol.Approved
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB32231
PubChem Compound
7902
PubChem Substance
347829294
ChemSpider
13854944
BindingDB
50060526
ChEBI
271436
ChEMBL
CHEMBL1135
ATC Codes
N06BX04 — Deanol

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1400.0 mg/mLALOGPS
logP-0.46ALOGPS
logP-0.5ChemAxon
logS1.2ALOGPS
pKa (Strongest Acidic)15.59ChemAxon
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.28 m3·mol-1ChemAxon
Polarizability10.5 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-5592e4a7e549a923226d
GC-MS Spectrum - CI-BGC-MSsplash10-0006-9000000000-e3c643ae324aae74c4da
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-2732583805565c099282
GC-MS Spectrum - EI-BGC-MSsplash10-0a4i-9000000000-3e9a264650444af400c5
Mass Spectrum (Electron Ionization)MSsplash10-0a4i-9000000000-7dbd6cd421741814dc20
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-7869c8d8628610e5b56b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-36e6ea5d94dc5dee8e9a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-bf4edbb76b100480dfc4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-c34f99de18e22765dca8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-2b3e58a037c39956223b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-198ecf458b2bd0ac56d0
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,2-aminoalcohols
Alternative Parents
Trialkylamines / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Tertiary aliphatic amine / Tertiary amine / 1,2-aminoalcohol / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary alcohol / Organooxygen compound / Alcohol / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
tertiary amine, ethanolamines (CHEBI:271436)

Drug created on June 23, 2017 14:40 / Updated on November 09, 2017 05:20