Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 14:52:02 UTC |
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Update Date | 2022-11-23 22:29:17 UTC |
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HMDB ID | HMDB0255263 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N,N-Dimethylethylamine |
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Description | N,N-DIMETHYLETHYLAMINE, also known as dimethylethylamine or DMEA, belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. N,N-DIMETHYLETHYLAMINE is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-dimethylethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Dimethylethylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3 |
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Synonyms | Value | Source |
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Dimethylethylamine | MeSH | 1,3-Dimethylethylamine | MeSH | DMEA | MeSH | NN-Dimethylethanaminium | ChEMBL | N,N-Dimethylethylamine | MeSH |
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Chemical Formula | C4H11N |
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Average Molecular Weight | 73.139 |
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Monoisotopic Molecular Weight | 73.089149358 |
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IUPAC Name | ethyldimethylamine |
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Traditional Name | ethyl dimethylamine |
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CAS Registry Number | Not Available |
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SMILES | CCN(C)C |
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InChI Identifier | InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3 |
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InChI Key | DAZXVJBJRMWXJP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Amines |
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Direct Parent | Trialkylamines |
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Alternative Parents | |
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Substituents | - Tertiary aliphatic amine
- Organopnictogen compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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N,N-DIMETHYLETHYLAMINE | CCN(C)C | 551.5 | Standard polar | 33892256 | N,N-DIMETHYLETHYLAMINE | CCN(C)C | 503.0 | Standard non polar | 33892256 | N,N-DIMETHYLETHYLAMINE | CCN(C)C | 515.5 | Semi standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N,N-Dimethylethylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-9000000000-98c1d084b85aa65affcc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N,N-Dimethylethylamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylethylamine 10V, Positive-QTOF | splash10-00di-9000000000-57251cee5984e57f64ef | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylethylamine 20V, Positive-QTOF | splash10-00di-9000000000-eb998fb0cbcb632b5a29 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylethylamine 40V, Positive-QTOF | splash10-0adi-9000000000-f09bf5483624bd4e02ff | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylethylamine 10V, Negative-QTOF | splash10-00di-9000000000-e87ae817a74f8a1bcb62 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylethylamine 20V, Negative-QTOF | splash10-00di-9000000000-8b8db8b164c0e8459b0d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylethylamine 40V, Negative-QTOF | splash10-00di-9000000000-371fb3ccf92f50559b99 | 2016-08-03 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 11723 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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