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 15:36:37 UTC |
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Update Date | 2021-09-26 23:10:53 UTC |
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HMDB ID | HMDB0255768 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine |
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Description | N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine 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 very few articles have been published on N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(1r)-1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-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 | COC1=CC=CC(=C1)C(C)NCCCC1=CC=CC=C1 InChI=1S/C18H23NO/c1-15(17-11-6-12-18(14-17)20-2)19-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14-15,19H,7,10,13H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H23NO |
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Average Molecular Weight | 269.388 |
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Monoisotopic Molecular Weight | 269.177964365 |
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IUPAC Name | [1-(3-methoxyphenyl)ethyl](3-phenylpropyl)amine |
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Traditional Name | [1-(3-methoxyphenyl)ethyl](3-phenylpropyl)amine |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(=C1)C(C)NCCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C18H23NO/c1-15(17-11-6-12-18(14-17)20-2)19-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14-15,19H,7,10,13H2,1-2H3 |
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InChI Key | WOPAHKKTEVUGOE-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
- Anisole
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- Aralkylamine
- Alkyl aryl ether
- Secondary amine
- Ether
- Secondary aliphatic amine
- Organic nitrogen compound
- Amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxygen 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 | | Show more...
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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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N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine,1TMS,isomer #1 | COC1=CC=CC(C(C)N(CCCC2=CC=CC=C2)[Si](C)(C)C)=C1 | 2279.5 | Semi standard non polar | 33892256 | N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine,1TMS,isomer #1 | COC1=CC=CC(C(C)N(CCCC2=CC=CC=C2)[Si](C)(C)C)=C1 | 2291.0 | Standard non polar | 33892256 | N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine,1TMS,isomer #1 | COC1=CC=CC(C(C)N(CCCC2=CC=CC=C2)[Si](C)(C)C)=C1 | 2852.2 | Standard polar | 33892256 | N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine,1TBDMS,isomer #1 | COC1=CC=CC(C(C)N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C1 | 2546.1 | Semi standard non polar | 33892256 | N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine,1TBDMS,isomer #1 | COC1=CC=CC(C(C)N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C1 | 2474.0 | Standard non polar | 33892256 | N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine,1TBDMS,isomer #1 | COC1=CC=CC(C(C)N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C1 | 2946.7 | Standard polar | 33892256 |
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