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 17:38:45 UTC |
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Update Date | 2021-09-26 23:13:04 UTC |
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HMDB ID | HMDB0256997 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | pyrrolidin-1-amine |
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Description | pyrrolidin-1-amine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on pyrrolidin-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrrolidin-1-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically pyrrolidin-1-amine 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/C4H10N2/c5-6-3-1-2-4-6/h1-5H2 |
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Synonyms | Not Available |
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Chemical Formula | C4H10N2 |
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Average Molecular Weight | 86.138 |
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Monoisotopic Molecular Weight | 86.08439833 |
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IUPAC Name | pyrrolidin-1-amine |
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Traditional Name | pyrrolidin-1-amine |
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CAS Registry Number | Not Available |
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SMILES | NN1CCCC1 |
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InChI Identifier | InChI=1S/C4H10N2/c5-6-3-1-2-4-6/h1-5H2 |
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InChI Key | SBMSLRMNBSMKQC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolidines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolidines |
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Alternative Parents | |
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Substituents | - Pyrrolidine
- Alkylhydrazine
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Hydrazine derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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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pyrrolidin-1-amine,1TMS,isomer #1 | C[Si](C)(C)NN1CCCC1 | 985.4 | Semi standard non polar | 33892256 | pyrrolidin-1-amine,1TMS,isomer #1 | C[Si](C)(C)NN1CCCC1 | 1046.1 | Standard non polar | 33892256 | pyrrolidin-1-amine,1TMS,isomer #1 | C[Si](C)(C)NN1CCCC1 | 1439.9 | Standard polar | 33892256 | pyrrolidin-1-amine,2TMS,isomer #1 | C[Si](C)(C)N(N1CCCC1)[Si](C)(C)C | 1266.4 | Semi standard non polar | 33892256 | pyrrolidin-1-amine,2TMS,isomer #1 | C[Si](C)(C)N(N1CCCC1)[Si](C)(C)C | 1291.1 | Standard non polar | 33892256 | pyrrolidin-1-amine,2TMS,isomer #1 | C[Si](C)(C)N(N1CCCC1)[Si](C)(C)C | 1482.8 | Standard polar | 33892256 | pyrrolidin-1-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NN1CCCC1 | 1242.5 | Semi standard non polar | 33892256 | pyrrolidin-1-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NN1CCCC1 | 1236.6 | Standard non polar | 33892256 | pyrrolidin-1-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NN1CCCC1 | 1613.3 | Standard polar | 33892256 | pyrrolidin-1-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(N1CCCC1)[Si](C)(C)C(C)(C)C | 1667.5 | Semi standard non polar | 33892256 | pyrrolidin-1-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(N1CCCC1)[Si](C)(C)C(C)(C)C | 1660.8 | Standard non polar | 33892256 | pyrrolidin-1-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(N1CCCC1)[Si](C)(C)C(C)(C)C | 1670.0 | 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 - pyrrolidin-1-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004u-9000000000-6e930eef1a3eb242ce1c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - pyrrolidin-1-amine 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) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-27 | Wishart Lab | View Spectrum |
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