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 19:13:19 UTC |
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Update Date | 2021-09-26 22:49:00 UTC |
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HMDB ID | HMDB0242571 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine |
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Description | 2-(diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 2-(diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r,3r)-2-benzhydryl-n-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-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=C1CNC1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C28H32N2O |
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Average Molecular Weight | 412.577 |
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Monoisotopic Molecular Weight | 412.251463658 |
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IUPAC Name | 2-(diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine |
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Traditional Name | 2-(diphenylmethyl)-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC=C1CNC1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3 |
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InChI Key | FLNYLINBEZROPL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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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 | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Phenoxy compound
- Anisole
- Benzylamine
- Methoxybenzene
- Phenol ether
- Phenylmethylamine
- Quinuclidine
- Alkyl aryl ether
- 3-aminopiperidine
- Aralkylamine
- Piperidine
- Tertiary amine
- Tertiary aliphatic amine
- Ether
- Organoheterocyclic compound
- Secondary aliphatic amine
- Azacycle
- Secondary amine
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,1TMS,isomer #1 | COC1=CC=CC=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C | 3124.2 | Semi standard non polar | 33892256 | (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,1TMS,isomer #1 | COC1=CC=CC=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C | 3137.9 | Standard non polar | 33892256 | (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,1TMS,isomer #1 | COC1=CC=CC=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C | 4222.8 | Standard polar | 33892256 | (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,1TBDMS,isomer #1 | COC1=CC=CC=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3323.1 | Semi standard non polar | 33892256 | (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,1TBDMS,isomer #1 | COC1=CC=CC=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 3310.0 | Standard non polar | 33892256 | (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine,1TBDMS,isomer #1 | COC1=CC=CC=C1CN(C1C2CCN(CC2)C1C(C1=CC=CC=C1)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 4283.0 | 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,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-014j-3951000000-503dcf1f7bf6bde7d8c7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-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,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine 10V, Positive-QTOF | splash10-03fr-0040900000-072bc89e6e4e76e34f13 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine 20V, Positive-QTOF | splash10-01t9-0590400000-fff3cb85875511a7f28a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine 40V, Positive-QTOF | splash10-014i-2900000000-d7aadd42f85a317fda99 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine 10V, Negative-QTOF | splash10-03dl-0090700000-ddf119f5dda6f004872a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine 20V, Negative-QTOF | splash10-0a4l-0164900000-0f05288273f0d0ce47bd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R,3R)-2-Benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine 40V, Negative-QTOF | splash10-02mi-0940000000-af8fca1f2defc24a727a | 2021-10-12 | Wishart Lab | View Spectrum |
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