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 23:32:01 UTC |
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Update Date | 2021-09-26 22:55:39 UTC |
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HMDB ID | HMDB0246516 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methylpropranolol |
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Description | 1-[(4-methylnaphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on 1-[(4-methylnaphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methylpropranolol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methylpropranolol 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 | CC(C)NCC(O)COC1=CC=C(C)C2=CC=CC=C12 InChI=1S/C17H23NO2/c1-12(2)18-10-14(19)11-20-17-9-8-13(3)15-6-4-5-7-16(15)17/h4-9,12,14,18-19H,10-11H2,1-3H3 |
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Synonyms | |
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Chemical Formula | C17H23NO2 |
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Average Molecular Weight | 273.376 |
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Monoisotopic Molecular Weight | 273.172878985 |
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IUPAC Name | 1-[(4-methylnaphthalen-1-yl)oxy]-3-[(propan-2-yl)amino]propan-2-ol |
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Traditional Name | 1-(isopropylamino)-3-[(4-methylnaphthalen-1-yl)oxy]propan-2-ol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)NCC(O)COC1=CC=C(C)C2=CC=CC=C12 |
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InChI Identifier | InChI=1S/C17H23NO2/c1-12(2)18-10-14(19)11-20-17-9-8-13(3)15-6-4-5-7-16(15)17/h4-9,12,14,18-19H,10-11H2,1-3H3 |
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InChI Key | INIIAIIRDKMVMR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Alkyl aryl ether
- 1,2-aminoalcohol
- Secondary alcohol
- Secondary aliphatic amine
- Ether
- Secondary amine
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Alcohol
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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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4-Methylpropranolol,2TMS,isomer #1 | CC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C2=CC=CC=C12 | 2466.5 | Semi standard non polar | 33892256 | 4-Methylpropranolol,2TMS,isomer #1 | CC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C2=CC=CC=C12 | 2470.4 | Standard non polar | 33892256 | 4-Methylpropranolol,2TMS,isomer #1 | CC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C)O[Si](C)(C)C)C2=CC=CC=C12 | 2733.2 | Standard polar | 33892256 | 4-Methylpropranolol,2TBDMS,isomer #1 | CC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2927.3 | Semi standard non polar | 33892256 | 4-Methylpropranolol,2TBDMS,isomer #1 | CC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2877.4 | Standard non polar | 33892256 | 4-Methylpropranolol,2TBDMS,isomer #1 | CC1=CC=C(OCC(CN(C(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C2=CC=CC=C12 | 2927.9 | 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 - 4-Methylpropranolol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-8910000000-97bef93ab6e4f2a858c3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylpropranolol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylpropranolol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylpropranolol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylpropranolol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methylpropranolol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 4-Methylpropranolol 10V, Positive-QTOF | splash10-00di-0090000000-93f3b52f8b71de97fe86 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylpropranolol 20V, Positive-QTOF | splash10-00dj-8690000000-4267da5a62ad655c0e5f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylpropranolol 40V, Positive-QTOF | splash10-0a4i-9400000000-4752157c806b9afe98c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylpropranolol 10V, Negative-QTOF | splash10-00di-0940000000-d465df24800750529ac3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylpropranolol 20V, Negative-QTOF | splash10-0a4i-2910000000-279ef0de77789b5a95d5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methylpropranolol 40V, Negative-QTOF | splash10-0a4i-2900000000-3d001a4095901d87765d | 2021-10-12 | Wishart Lab | View Spectrum |
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