Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-01 19:56:40 UTC |
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Update Date | 2021-09-26 22:49:00 UTC |
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HMDB ID | HMDB0242581 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2R)-1-(4-Chlorophenyl)propan-2-amine |
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Description | (2R)-1-(4-Chlorophenyl)propan-2-amine, also known as parachloroamphetamine, 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-Chlorophenyl)propan-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-1-(4-chlorophenyl)propan-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-Chlorophenyl)propan-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 | InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3 |
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Synonyms | Value | Source |
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Parachloroamphetamine | HMDB | p Chloramphetamine | HMDB | p Chloroamphetamine | HMDB | p-Chloramphetamine | HMDB | Para chloroamphetamine | HMDB | Para-chloroamphetamine | HMDB |
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Chemical Formula | C9H12ClN |
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Average Molecular Weight | 169.65 |
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Monoisotopic Molecular Weight | 169.0658271 |
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IUPAC Name | 1-(4-chlorophenyl)propan-2-amine |
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Traditional Name | para-chloroamphetamine |
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CAS Registry Number | Not Available |
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SMILES | CC(N)CC1=CC=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C9H12ClN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3 |
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InChI Key | WWPITPSIWMXDPE-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
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Amine
- Organochloride
- Organohalogen compound
- Primary aliphatic amine
- Organonitrogen compound
- Primary amine
- Hydrocarbon derivative
- Organopnictogen 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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(2R)-1-(4-Chlorophenyl)propan-2-amine,1TMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N[Si](C)(C)C | 1498.7 | Semi standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,1TMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N[Si](C)(C)C | 1535.9 | Standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,1TMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N[Si](C)(C)C | 1808.5 | Standard polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,2TMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 1704.9 | Semi standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,2TMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 1744.6 | Standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,2TMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N([Si](C)(C)C)[Si](C)(C)C | 1858.2 | Standard polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,1TBDMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C | 1725.2 | Semi standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,1TBDMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C | 1774.0 | Standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,1TBDMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N[Si](C)(C)C(C)(C)C | 1948.1 | Standard polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,2TBDMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2137.1 | Semi standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,2TBDMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2158.1 | Standard non polar | 33892256 | (2R)-1-(4-Chlorophenyl)propan-2-amine,2TBDMS,isomer #1 | CC(CC1=CC=C(Cl)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2044.4 | 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-Chlorophenyl)propan-2-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9500000000-dd405d8a689d132d3855 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-1-(4-Chlorophenyl)propan-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-Chlorophenyl)propan-2-amine 10V, Positive-QTOF | splash10-0uk9-0900000000-fa3ca72da1e064de3c26 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Chlorophenyl)propan-2-amine 20V, Positive-QTOF | splash10-004i-0900000000-67ac349b5ff55162c1ae | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Chlorophenyl)propan-2-amine 40V, Positive-QTOF | splash10-004i-4900000000-44c46428ebc8e02b8766 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Chlorophenyl)propan-2-amine 10V, Negative-QTOF | splash10-00or-0900000000-57939ad42f0472a83abb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Chlorophenyl)propan-2-amine 20V, Negative-QTOF | splash10-00o0-7900000000-4dc801590a28ff674850 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-1-(4-Chlorophenyl)propan-2-amine 40V, Negative-QTOF | splash10-001i-9000000000-c2fa753da65a4bac80a1 | 2021-10-12 | Wishart Lab | View Spectrum |
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