Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-02 16:12:44 UTC |
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Update Date | 2021-09-26 22:50:12 UTC |
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HMDB ID | HMDB0242620 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine |
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Description | (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine, also known as iofetamine hydrochloride, I 123 or N-isopropyl-p-iodoamphetamine, 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 (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-1-(4-iodophenyl)-n-propan-2-ylpropan-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-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 | CC(C)NC(C)CC1=CC=C(I)C=C1 InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3 |
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Synonyms | Value | Source |
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Hydrochloride, I-123 iofetamine | HMDB | I-123 iofetamine hydrochloride | HMDB | I-123, iofetamine | HMDB | Iodine 123 imp | HMDB | Iodine-123-imp | HMDB | Iofetamine hydrochloride, I 123 | HMDB | Iofetamine hydrochloride, I-123 | HMDB | Iofetamine I 123 | HMDB | Iofetamine I-123 | HMDB | N Isopropyl p iodoamphetamine | HMDB | N-Isopropyl-p-(iodine-123)-iodoamphetamine | HMDB | N-Isopropyl-p-iodoamphetamine | HMDB | N-Isopropyl-p-iodoamphetamine (I123) hydrochloride | HMDB |
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Chemical Formula | C12H18IN |
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Average Molecular Weight | 303.187 |
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Monoisotopic Molecular Weight | 303.04839 |
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IUPAC Name | [1-(4-iodophenyl)propan-2-yl](propan-2-yl)amine |
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Traditional Name | iofetamine |
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CAS Registry Number | Not Available |
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SMILES | CC(C)NC(C)CC1=CC=C(I)C=C1 |
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InChI Identifier | InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3 |
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InChI Key | ISEHJSHTIVKELA-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
- Aralkylamine
- Halobenzene
- Iodobenzene
- Aryl halide
- Aryl iodide
- Secondary aliphatic amine
- Secondary amine
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organohalogen compound
- Organoiodide
- 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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(2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine,1TMS,isomer #1 | CC(C)N(C(C)CC1=CC=C(I)C=C1)[Si](C)(C)C | 1843.4 | Semi standard non polar | 33892256 | (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine,1TMS,isomer #1 | CC(C)N(C(C)CC1=CC=C(I)C=C1)[Si](C)(C)C | 1896.7 | Standard non polar | 33892256 | (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine,1TMS,isomer #1 | CC(C)N(C(C)CC1=CC=C(I)C=C1)[Si](C)(C)C | 1811.2 | Standard polar | 33892256 | (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine,1TBDMS,isomer #1 | CC(C)N(C(C)CC1=CC=C(I)C=C1)[Si](C)(C)C(C)(C)C | 2082.1 | Semi standard non polar | 33892256 | (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine,1TBDMS,isomer #1 | CC(C)N(C(C)CC1=CC=C(I)C=C1)[Si](C)(C)C(C)(C)C | 2147.6 | Standard non polar | 33892256 | (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine,1TBDMS,isomer #1 | CC(C)N(C(C)CC1=CC=C(I)C=C1)[Si](C)(C)C(C)(C)C | 1944.7 | 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 - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-9050000000-78ce43a43349b7ca1948 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine 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 - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine 10V, Positive-QTOF | splash10-0udi-2039000000-4ab830f2e93573d506e3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine 20V, Positive-QTOF | splash10-014i-0090000000-0e1c77b7e802f6a1e647 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine 40V, Positive-QTOF | splash10-014i-4090000000-a147a2add5a401f58a5f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine 10V, Negative-QTOF | splash10-0udi-0019000000-0de6c42f34bce3e661a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine 20V, Negative-QTOF | splash10-004l-0961000000-4c790822447390fbc3a1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Iodophenyl)-N-propan-2-ylpropan-2-amine 40V, Negative-QTOF | splash10-004i-1920000000-ab8d85d89765285ee6bb | 2021-10-12 | Wishart Lab | View Spectrum |
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