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 23:01:03 UTC |
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Update Date | 2021-09-26 22:54:44 UTC |
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HMDB ID | HMDB0245973 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Phenylpropylamine |
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Description | 3-Phenylpropylamine, also known as 3-aminopropylbenzene or benzenepropanamine, belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Based on a literature review a significant number of articles have been published on 3-Phenylpropylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-phenylpropylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Phenylpropylamine 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/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2 |
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Synonyms | Value | Source |
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1-Amino-3-phenylpropane | ChEBI | 3-Aminopropylbenzene | ChEBI | 3-Phenyl-1-aminopropane | ChEBI | 3-Phenyl-1-propanamine | ChEBI | 3-Phenyl-1-propylamine | ChEBI | 3-Phenyl-N-propylamine | ChEBI | 3-Phenylpropanamine | ChEBI | Benzenepropanamine | ChEBI | gamma-Phenyl-N-propylamine | ChEBI | gamma-Phenylpropylamine | ChEBI | Hydrocinnamylamine | ChEBI | g-Phenyl-N-propylamine | Generator | Γ-phenyl-N-propylamine | Generator | g-Phenylpropylamine | Generator | Γ-phenylpropylamine | Generator | 3-Phenyl-propylamine | HMDB | 3-Phenylpropylamine | ChEMBL |
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Chemical Formula | C9H13N |
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Average Molecular Weight | 135.21 |
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Monoisotopic Molecular Weight | 135.104799423 |
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IUPAC Name | 3-phenylpropan-1-amine |
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Traditional Name | 3-phenyl propylamine |
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CAS Registry Number | Not Available |
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SMILES | NCCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2 |
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InChI Key | LYUQWQRTDLVQGA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-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 | Phenylpropylamines |
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Direct Parent | Phenylpropylamines |
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Alternative Parents | |
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Substituents | - Phenylpropylamine
- Aralkylamine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- Amine
- 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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3-Phenylpropylamine,1TMS,isomer #1 | C[Si](C)(C)NCCCC1=CC=CC=C1 | 1416.2 | Semi standard non polar | 33892256 | 3-Phenylpropylamine,1TMS,isomer #1 | C[Si](C)(C)NCCCC1=CC=CC=C1 | 1395.8 | Standard non polar | 33892256 | 3-Phenylpropylamine,1TMS,isomer #1 | C[Si](C)(C)NCCCC1=CC=CC=C1 | 1720.0 | Standard polar | 33892256 | 3-Phenylpropylamine,2TMS,isomer #1 | C[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C | 1672.8 | Semi standard non polar | 33892256 | 3-Phenylpropylamine,2TMS,isomer #1 | C[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C | 1640.4 | Standard non polar | 33892256 | 3-Phenylpropylamine,2TMS,isomer #1 | C[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C | 1734.9 | Standard polar | 33892256 | 3-Phenylpropylamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCCC1=CC=CC=C1 | 1666.2 | Semi standard non polar | 33892256 | 3-Phenylpropylamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCCC1=CC=CC=C1 | 1642.2 | Standard non polar | 33892256 | 3-Phenylpropylamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCCCC1=CC=CC=C1 | 1854.5 | Standard polar | 33892256 | 3-Phenylpropylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2065.6 | Semi standard non polar | 33892256 | 3-Phenylpropylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2039.1 | Standard non polar | 33892256 | 3-Phenylpropylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 1967.2 | 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 - 3-Phenylpropylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001l-9100000000-dcdd82c8b0f8cf3506f6 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Phenylpropylamine 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 - 3-Phenylpropylamine 10V, Positive-QTOF | splash10-00kr-0900000000-1b834d67f2350b15f563 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Positive-QTOF | splash10-014i-3900000000-4dbcd9ef0aa04c138052 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Positive-QTOF | splash10-0006-9200000000-9cc55eafcb974f86dbab | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 10V, Negative-QTOF | splash10-001i-0900000000-b3e51708d0f21d26c464 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Negative-QTOF | splash10-001i-0900000000-ebaaf0974d074450a0f4 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Negative-QTOF | splash10-016u-9700000000-907fbb68be2c0b2ee17b | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 10V, Positive-QTOF | splash10-014l-4900000000-ded57d221b09a1a26b10 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Positive-QTOF | splash10-00kf-9400000000-c5cd5b834dfc0df406aa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Positive-QTOF | splash10-0006-9000000000-fe8870f59b597fa199b4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 10V, Negative-QTOF | splash10-001i-0900000000-4cd0d6803306f5174da5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Negative-QTOF | splash10-001i-0900000000-9c711dbc8a4cb6350c9c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Negative-QTOF | splash10-004l-9000000000-9ecb106129223d719413 | 2021-10-12 | Wishart Lab | View Spectrum |
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