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 21:00:40 UTC |
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Update Date | 2021-09-26 22:51:04 UTC |
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HMDB ID | HMDB0243781 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(2-Methoxyphenyl)piperazine |
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Description | 1-(2-Methoxyphenyl)piperazine belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on 1-(2-Methoxyphenyl)piperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-methoxyphenyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Methoxyphenyl)piperazine 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/C11H16N2O/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3 |
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Synonyms | Value | Source |
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1-(2-Methoxyphenyl)piperazine dihydrochloride | HMDB | 1-(2-Methoxyphenyl)piperazine hydrochloride | HMDB | O-Methoxyphenylpiperazine | HMDB | 1-(Ortho-methoxyphenyl)piperazine | HMDB |
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Chemical Formula | C11H16N2O |
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Average Molecular Weight | 192.262 |
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Monoisotopic Molecular Weight | 192.126263143 |
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IUPAC Name | 1-(2-methoxyphenyl)piperazine |
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Traditional Name | 1-(2-methoxyphenyl)piperazine |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC=C1N1CCNCC1 |
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InChI Identifier | InChI=1S/C11H16N2O/c1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13/h2-5,12H,6-9H2,1H3 |
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InChI Key | VNZLQLYBRIOLFZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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 | Phenylpiperazines |
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Alternative Parents | |
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Substituents | - Phenylpiperazine
- N-arylpiperazine
- Aminophenyl ether
- Methoxyaniline
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Aniline or substituted anilines
- Dialkylarylamine
- Tertiary aliphatic/aromatic amine
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Tertiary amine
- Secondary amine
- Azacycle
- Ether
- Secondary aliphatic amine
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organopnictogen compound
- Organic oxygen compound
- Amine
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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-(2-Methoxyphenyl)piperazine,1TMS,isomer #1 | COC1=CC=CC=C1N1CCN([Si](C)(C)C)CC1 | 1839.0 | Semi standard non polar | 33892256 | 1-(2-Methoxyphenyl)piperazine,1TMS,isomer #1 | COC1=CC=CC=C1N1CCN([Si](C)(C)C)CC1 | 1891.9 | Standard non polar | 33892256 | 1-(2-Methoxyphenyl)piperazine,1TMS,isomer #1 | COC1=CC=CC=C1N1CCN([Si](C)(C)C)CC1 | 2403.6 | Standard polar | 33892256 | 1-(2-Methoxyphenyl)piperazine,1TBDMS,isomer #1 | COC1=CC=CC=C1N1CCN([Si](C)(C)C(C)(C)C)CC1 | 2073.6 | Semi standard non polar | 33892256 | 1-(2-Methoxyphenyl)piperazine,1TBDMS,isomer #1 | COC1=CC=CC=C1N1CCN([Si](C)(C)C(C)(C)C)CC1 | 2110.3 | Standard non polar | 33892256 | 1-(2-Methoxyphenyl)piperazine,1TBDMS,isomer #1 | COC1=CC=CC=C1N1CCN([Si](C)(C)C(C)(C)C)CC1 | 2573.5 | 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-(2-Methoxyphenyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-004m-2900000000-b7c61147a93ffe360d47 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Methoxyphenyl)piperazine 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-(2-Methoxyphenyl)piperazine 10V, Positive-QTOF | splash10-0006-0900000000-9df302ac75f13a9472c4 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Positive-QTOF | splash10-01ox-0900000000-b7268c339d36980afcdd | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Positive-QTOF | splash10-0pbc-9500000000-89cf414b461279ecb209 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 10V, Negative-QTOF | splash10-0006-0900000000-673b170d6d96753faab0 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Negative-QTOF | splash10-0006-1900000000-f58187d8b4dac7c6a598 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Negative-QTOF | splash10-0006-9100000000-a7eb0337b28ef8c61f99 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 10V, Positive-QTOF | splash10-0006-0900000000-e15cabc0bda602ee06d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Positive-QTOF | splash10-0006-0900000000-7fc30b2b1faf41792797 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Positive-QTOF | splash10-0006-9800000000-065dbb56be192cfbee99 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 10V, Negative-QTOF | splash10-0006-0900000000-4dd4451b1f851e3d0321 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 20V, Negative-QTOF | splash10-0006-0900000000-4704f5819baab9704b5c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Methoxyphenyl)piperazine 40V, Negative-QTOF | splash10-000i-3900000000-568850aef2d47c810a2b | 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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