Diethylamine
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Basic Info
| Common Name | Diethylamine(F05286) |
| 2D Structure | |
| Description | Diethylamine is a secondary amine with the molecular structure CH3CH2NHCH2CH3. It is a flammable, strongly alkaline liquid. It is miscible with water and ethanol. It is a colorless liquid which often appears brown due to impurities. It is volatile and has a strong unpleasant odor. |
| FRCD ID | F05286 |
| CAS Number | 71247-25-1 |
| PubChem CID | 8021 |
| Formula | C4H11N |
| IUPAC Name | N-ethylethanamine |
| InChI Key | HPNMFZURTQLUMO-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3 |
| Canonical SMILES | CCNCC |
| Isomeric SMILES | CCNCC |
| Wikipedia | Diethylamine |
| Synonyms |
N-Ethylethanamine
DIETHYLAMINE
109-89-7
N,N-Diethylamine
Ethanamine, N-ethyl-
Diethamine
Diaethylamin
Dwuetyloamina
Dietilamina
Diethylamin
|
| Classifies |
Animal Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Secondary amines |
| Direct Parent | Dialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 73.139 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 11.1 |
| Monoisotopic Mass | 73.089 |
| Exact Mass | 73.089 |
| XLogP | 0.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9477 |
| Human Intestinal Absorption | HIA+ | 0.9952 |
| Caco-2 Permeability | Caco2+ | 0.7730 |
| P-glycoprotein Substrate | Non-substrate | 0.6350 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9443 |
| Non-inhibitor | 0.9542 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7842 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9326 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8555 |
| CYP450 2D6 Substrate | Non-substrate | 0.6878 |
| CYP450 3A4 Substrate | Non-substrate | 0.7927 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7056 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8768 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9131 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9128 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9765 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8932 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8191 |
| Non-inhibitor | 0.8813 | |
| AMES Toxicity | Non AMES toxic | 0.9809 |
| Carcinogens | Carcinogens | 0.7462 |
| Fish Toxicity | Low FHMT | 0.6305 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6969 |
| Honey Bee Toxicity | High HBT | 0.6416 |
| Biodegradation | Ready biodegradable | 0.7082 |
| Acute Oral Toxicity | III | 0.8473 |
| Carcinogenicity (Three-class) | Non-required | 0.6828 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.3907 | LogS |
| Caco-2 Permeability | 1.5168 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1634 | LD50, mol/kg |
| Fish Toxicity | 2.8069 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.5539 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Nickel speciation in cocoa infusions using monolithic chromatography -Post-column ID-ICP-MS and Q-TOF-MS. | Food Chem | 2017 Sep 1 | 28407918 |
| Synthesis and characterization of antibacterial polyurethane coatings fromquaternary ammonium salts functionalized soybean oil based polyols. | Mater Sci Eng C Mater Biol Appl | 2013 Jan 1 | 25428057 |
| Simultaneous determination of azaperone and azaperol in animal tissues by HPLCwith confirmation by electrospray ionization mass spectrometry. | J Chromatogr B Analyt Technol Biomed Life Sci | 2009 Jan 15 | 19111512 |
| A simple and rapid method for simultaneous determination of benzoic and sorbicacids in food using in-tube solid-phase microextraction coupled withhigh-performance liquid chromatography. | Anal Bioanal Chem | 2007 Aug | 17572884 |
| The analysis of beta-agonists by packed-column supercritical fluid chromatographywith ultra-violet and atmospheric pressure chemical ionisation mass spectrometricdetection. | Analyst | 1999 Jun | 10736867 |
| Modulation of mycotoxin and nitrosamine carcinogenesis by indole-3-carbinol: quantitative analysis of inhibition versus promotion. | IARC Sci Publ | 1991 | 1906835 |
| Ion-pair reverse-phase liquid chromatographic determination of amprolium incomplete feeds and premixes. | J Assoc Off Anal Chem | 1988 Mar-Apr | 3384778 |
| Determination of mycophenolic acid, penicillic acid, patulin, sterigmatocystin, and aflatoxins in cheese. | J Dairy Sci | 1979 Jul | 229137 |
| [Study of the composition of the exhaust gases from the manufacture of feed antibiotics and of fungal and bacterial entomopathogenic preparations]. | Antibiotiki | 1976 Jun | 942191 |
Targets
- General Function:
- Histamine receptor activity
- Specific Function:
- The H3 subclass of histamine receptors could mediate the histamine signals in CNS and peripheral nervous system. Signals through the inhibition of adenylate cyclase and displays high constitutive activity (spontaneous activity in the absence of agonist). Agonist stimulation of isoform 3 neither modified adenylate cyclase activity nor induced intracellular calcium mobilization.
- Gene Name:
- HRH3
- Uniprot ID:
- Q9Y5N1
- Molecular Weight:
- 48670.81 Da
References
- Black LA, Nersesian DL, Sharma P, Ku YY, Bennani YL, Marsh KC, Miller TR, Esbenshade TA, Hancock AA, Cowart M: 4-[6-(2-Aminoethyl)naphthalen-2-yl]benzonitriles are potent histamine H3 receptor antagonists with high CNS penetration. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1443-6. Epub 2006 Dec 1. [17169555 ]