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 21:02:44 UTC |
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Update Date | 2021-09-26 22:51:07 UTC |
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HMDB ID | HMDB0243818 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Amino-4-methylpiperazine |
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Description | 1-Amino-4-methylpiperazine belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group. Based on a literature review very few articles have been published on 1-Amino-4-methylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-amino-4-methylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Amino-4-methylpiperazine 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/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3 |
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Synonyms | Value | Source |
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1-Amino 4-methylpiperazine | HMDB | 1-amino-4-Methylpiperazine | MeSH |
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Chemical Formula | C5H13N3 |
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Average Molecular Weight | 115.18 |
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Monoisotopic Molecular Weight | 115.110947431 |
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IUPAC Name | 4-methylpiperazin-1-amine |
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Traditional Name | 4-methylpiperazin-1-amine |
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CAS Registry Number | Not Available |
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SMILES | CN1CCN(N)CC1 |
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InChI Identifier | InChI=1S/C5H13N3/c1-7-2-4-8(6)5-3-7/h2-6H2,1H3 |
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InChI Key | RJWLLQWLBMJCFD-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | N-methylpiperazines |
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Alternative Parents | |
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Substituents | - N-methylpiperazine
- Tertiary aliphatic amine
- Tertiary amine
- Alkylhydrazine
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Hydrazine derivative
- Amine
- 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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1-Amino-4-methylpiperazine,1TMS,isomer #1 | CN1CCN(N[Si](C)(C)C)CC1 | 1172.5 | Semi standard non polar | 33892256 | 1-Amino-4-methylpiperazine,1TMS,isomer #1 | CN1CCN(N[Si](C)(C)C)CC1 | 1125.0 | Standard non polar | 33892256 | 1-Amino-4-methylpiperazine,1TMS,isomer #1 | CN1CCN(N[Si](C)(C)C)CC1 | 1883.2 | Standard polar | 33892256 | 1-Amino-4-methylpiperazine,2TMS,isomer #1 | CN1CCN(N([Si](C)(C)C)[Si](C)(C)C)CC1 | 1364.3 | Semi standard non polar | 33892256 | 1-Amino-4-methylpiperazine,2TMS,isomer #1 | CN1CCN(N([Si](C)(C)C)[Si](C)(C)C)CC1 | 1353.4 | Standard non polar | 33892256 | 1-Amino-4-methylpiperazine,2TMS,isomer #1 | CN1CCN(N([Si](C)(C)C)[Si](C)(C)C)CC1 | 1832.6 | Standard polar | 33892256 | 1-Amino-4-methylpiperazine,1TBDMS,isomer #1 | CN1CCN(N[Si](C)(C)C(C)(C)C)CC1 | 1396.3 | Semi standard non polar | 33892256 | 1-Amino-4-methylpiperazine,1TBDMS,isomer #1 | CN1CCN(N[Si](C)(C)C(C)(C)C)CC1 | 1328.7 | Standard non polar | 33892256 | 1-Amino-4-methylpiperazine,1TBDMS,isomer #1 | CN1CCN(N[Si](C)(C)C(C)(C)C)CC1 | 1996.3 | Standard polar | 33892256 | 1-Amino-4-methylpiperazine,2TBDMS,isomer #1 | CN1CCN(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1 | 1781.8 | Semi standard non polar | 33892256 | 1-Amino-4-methylpiperazine,2TBDMS,isomer #1 | CN1CCN(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1 | 1723.9 | Standard non polar | 33892256 | 1-Amino-4-methylpiperazine,2TBDMS,isomer #1 | CN1CCN(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1 | 1966.9 | 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-Amino-4-methylpiperazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-9100000000-c29a5302ecdcc1820e9f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Amino-4-methylpiperazine 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-Amino-4-methylpiperazine 10V, Positive-QTOF | splash10-014i-1900000000-ca29134221bcf5b5a145 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 20V, Positive-QTOF | splash10-014i-5900000000-8efe2fba8b0713cb5504 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 40V, Positive-QTOF | splash10-0abc-9000000000-6cb1e4757e2b7d6ce833 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 10V, Negative-QTOF | splash10-03di-2900000000-e1a15756c8a8125ec7fc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 20V, Negative-QTOF | splash10-03di-9700000000-360084f3f123db60005f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 40V, Negative-QTOF | splash10-0006-9000000000-7df6fdd458ef72dd7d2b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 10V, Positive-QTOF | splash10-014i-0900000000-45f657ae69daffad5833 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 20V, Positive-QTOF | splash10-0002-9100000000-5c25cdb9a4270cf2bc16 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 40V, Positive-QTOF | splash10-052b-9000000000-136e154bd0b651872cbe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 10V, Negative-QTOF | splash10-03di-1900000000-59a6544ae20868899b6f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 20V, Negative-QTOF | splash10-03di-3900000000-254b6c4e2b368301f6f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Amino-4-methylpiperazine 40V, Negative-QTOF | splash10-0006-9000000000-1a2e7149fc76f5845648 | 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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