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 14:52:06 UTC |
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Update Date | 2021-09-26 23:09:54 UTC |
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HMDB ID | HMDB0255264 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N,N-Dimethylethylenediamine |
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Description | N,N-Dimethylethylenediamine 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. Based on a literature review very few articles have been published on N,N-Dimethylethylenediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-dimethylethylenediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Dimethylethylenediamine 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/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C4H12N2 |
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Average Molecular Weight | 88.154 |
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Monoisotopic Molecular Weight | 88.100048394 |
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IUPAC Name | (2-aminoethyl)dimethylamine |
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Traditional Name | (2-aminoethyl)dimethylamine |
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CAS Registry Number | Not Available |
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SMILES | CN(C)CCN |
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InChI Identifier | InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3 |
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InChI Key | DILRJUIACXKSQE-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
- Primary amine
- Primary aliphatic amine
- 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-Dimethylethylenediamine | CN(C)CCN | 1221.2 | Standard polar | 33892256 | N,N-Dimethylethylenediamine | CN(C)CCN | 690.3 | Standard non polar | 33892256 | N,N-Dimethylethylenediamine | CN(C)CCN | 790.6 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N,N-Dimethylethylenediamine,1TMS,isomer #1 | CN(C)CCN[Si](C)(C)C | 1005.0 | Semi standard non polar | 33892256 | N,N-Dimethylethylenediamine,1TMS,isomer #1 | CN(C)CCN[Si](C)(C)C | 966.5 | Standard non polar | 33892256 | N,N-Dimethylethylenediamine,1TMS,isomer #1 | CN(C)CCN[Si](C)(C)C | 1208.8 | Standard polar | 33892256 | N,N-Dimethylethylenediamine,2TMS,isomer #1 | CN(C)CCN([Si](C)(C)C)[Si](C)(C)C | 1222.3 | Semi standard non polar | 33892256 | N,N-Dimethylethylenediamine,2TMS,isomer #1 | CN(C)CCN([Si](C)(C)C)[Si](C)(C)C | 1205.2 | Standard non polar | 33892256 | N,N-Dimethylethylenediamine,2TMS,isomer #1 | CN(C)CCN([Si](C)(C)C)[Si](C)(C)C | 1185.3 | Standard polar | 33892256 | N,N-Dimethylethylenediamine,1TBDMS,isomer #1 | CN(C)CCN[Si](C)(C)C(C)(C)C | 1216.8 | Semi standard non polar | 33892256 | N,N-Dimethylethylenediamine,1TBDMS,isomer #1 | CN(C)CCN[Si](C)(C)C(C)(C)C | 1153.6 | Standard non polar | 33892256 | N,N-Dimethylethylenediamine,1TBDMS,isomer #1 | CN(C)CCN[Si](C)(C)C(C)(C)C | 1369.0 | Standard polar | 33892256 | N,N-Dimethylethylenediamine,2TBDMS,isomer #1 | CN(C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1592.0 | Semi standard non polar | 33892256 | N,N-Dimethylethylenediamine,2TBDMS,isomer #1 | CN(C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1594.8 | Standard non polar | 33892256 | N,N-Dimethylethylenediamine,2TBDMS,isomer #1 | CN(C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1445.4 | Standard polar | 33892256 |
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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-Dimethylethylenediamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9000000000-1e6310e076da075dd50a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N,N-Dimethylethylenediamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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