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 15:44:09 UTC |
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Update Date | 2021-09-26 23:11:00 UTC |
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HMDB ID | HMDB0255849 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | O-Desmethylmethoxyphenamine |
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Description | 2-[2-(methylamino)propyl]phenol belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on 2-[2-(methylamino)propyl]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-desmethylmethoxyphenamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Desmethylmethoxyphenamine 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/C10H15NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,11-12H,7H2,1-2H3 |
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Synonyms | |
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Chemical Formula | C10H15NO |
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Average Molecular Weight | 165.236 |
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Monoisotopic Molecular Weight | 165.115364107 |
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IUPAC Name | 2-[2-(methylamino)propyl]phenol |
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Traditional Name | 2-[2-(methylamino)propyl]phenol |
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CAS Registry Number | Not Available |
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SMILES | CNC(C)CC1=CC=CC=C1O |
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InChI Identifier | InChI=1S/C10H15NO/c1-8(11-2)7-9-5-3-4-6-10(9)12/h3-6,8,11-12H,7H2,1-2H3 |
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InChI Key | SAHBITMBCTXQOR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenethylamines |
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Direct Parent | Amphetamines and derivatives |
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Alternative Parents | |
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Substituents | - Amphetamine or derivatives
- Phenylpropane
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Aralkylamine
- Secondary aliphatic amine
- Secondary amine
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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O-Desmethylmethoxyphenamine,2TMS,isomer #1 | CC(CC1=CC=CC=C1O[Si](C)(C)C)N(C)[Si](C)(C)C | 1665.4 | Semi standard non polar | 33892256 | O-Desmethylmethoxyphenamine,2TMS,isomer #1 | CC(CC1=CC=CC=C1O[Si](C)(C)C)N(C)[Si](C)(C)C | 1643.2 | Standard non polar | 33892256 | O-Desmethylmethoxyphenamine,2TMS,isomer #1 | CC(CC1=CC=CC=C1O[Si](C)(C)C)N(C)[Si](C)(C)C | 1712.6 | Standard polar | 33892256 | O-Desmethylmethoxyphenamine,2TBDMS,isomer #1 | CC(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C | 2123.4 | Semi standard non polar | 33892256 | O-Desmethylmethoxyphenamine,2TBDMS,isomer #1 | CC(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C | 2101.8 | Standard non polar | 33892256 | O-Desmethylmethoxyphenamine,2TBDMS,isomer #1 | CC(CC1=CC=CC=C1O[Si](C)(C)C(C)(C)C)N(C)[Si](C)(C)C(C)(C)C | 2007.1 | 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 - O-Desmethylmethoxyphenamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9200000000-7141d1bdd4c6dc636984 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethylmethoxyphenamine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethylmethoxyphenamine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethylmethoxyphenamine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethylmethoxyphenamine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Desmethylmethoxyphenamine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | 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, 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 | 1H NMR Spectrum (1D, 300 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, 400 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, 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 | 13C NMR Spectrum (1D, 600 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, 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 | 1H NMR Spectrum (1D, 900 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 |
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