Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:21:06 UTC |
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Update Date | 2021-09-26 22:51:45 UTC |
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HMDB ID | HMDB0244169 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,3-Dimethylpentylamine |
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Description | 4-methylhexan-2-amine belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review very few articles have been published on 4-methylhexan-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dimethylpentylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dimethylpentylamine 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/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 |
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Synonyms | Value | Source |
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1,3-Dimethylamylamine | MeSH | 4-Methyl-2-hexylamine | MeSH | Methylhexaneamine | MeSH |
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Chemical Formula | C7H17N |
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Average Molecular Weight | 115.22 |
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Monoisotopic Molecular Weight | 115.136099551 |
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IUPAC Name | 4-methylhexan-2-amine |
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Traditional Name | methylhexanamine |
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CAS Registry Number | Not Available |
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SMILES | CCC(C)CC(C)N |
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InChI Identifier | InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 |
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InChI Key | YAHRDLICUYEDAU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
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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 | Monoalkylamines |
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Alternative Parents | |
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Substituents | - Organopnictogen compound
- Hydrocarbon derivative
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1,3-Dimethylpentylamine,1TMS,isomer #1 | CCC(C)CC(C)N[Si](C)(C)C | 1041.4 | Semi standard non polar | 33892256 | 1,3-Dimethylpentylamine,1TMS,isomer #1 | CCC(C)CC(C)N[Si](C)(C)C | 1091.9 | Standard non polar | 33892256 | 1,3-Dimethylpentylamine,1TMS,isomer #1 | CCC(C)CC(C)N[Si](C)(C)C | 1079.6 | Standard polar | 33892256 | 1,3-Dimethylpentylamine,2TMS,isomer #1 | CCC(C)CC(C)N([Si](C)(C)C)[Si](C)(C)C | 1294.7 | Semi standard non polar | 33892256 | 1,3-Dimethylpentylamine,2TMS,isomer #1 | CCC(C)CC(C)N([Si](C)(C)C)[Si](C)(C)C | 1319.8 | Standard non polar | 33892256 | 1,3-Dimethylpentylamine,2TMS,isomer #1 | CCC(C)CC(C)N([Si](C)(C)C)[Si](C)(C)C | 1214.4 | Standard polar | 33892256 | 1,3-Dimethylpentylamine,1TBDMS,isomer #1 | CCC(C)CC(C)N[Si](C)(C)C(C)(C)C | 1279.8 | Semi standard non polar | 33892256 | 1,3-Dimethylpentylamine,1TBDMS,isomer #1 | CCC(C)CC(C)N[Si](C)(C)C(C)(C)C | 1279.0 | Standard non polar | 33892256 | 1,3-Dimethylpentylamine,1TBDMS,isomer #1 | CCC(C)CC(C)N[Si](C)(C)C(C)(C)C | 1260.4 | Standard polar | 33892256 | 1,3-Dimethylpentylamine,2TBDMS,isomer #1 | CCC(C)CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1707.1 | Semi standard non polar | 33892256 | 1,3-Dimethylpentylamine,2TBDMS,isomer #1 | CCC(C)CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1705.5 | Standard non polar | 33892256 | 1,3-Dimethylpentylamine,2TBDMS,isomer #1 | CCC(C)CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1476.4 | 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 - 1,3-Dimethylpentylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-af92c75fc8a43d44b984 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,3-Dimethylpentylamine 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 - 1,3-Dimethylpentylamine 10V, Positive-QTOF | splash10-0aor-9400000000-fcdf749ae2f8f0223a35 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 20V, Positive-QTOF | splash10-0abc-9000000000-95acb18bcf2c2d07685a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 40V, Positive-QTOF | splash10-052f-9000000000-06179cdd5ec3aa05f9e5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 10V, Negative-QTOF | splash10-03di-0900000000-25d0b6aa32d8a459551e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 20V, Negative-QTOF | splash10-03di-1900000000-316551bb6b14e1bf0a54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 40V, Negative-QTOF | splash10-0006-9000000000-e1c56385323ae2590d10 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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