Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-23 18:38:26 UTC |
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Update Date | 2021-09-23 18:38:26 UTC |
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HMDB ID | HMDB0302550 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5-Hexyl-2-methylpyridine |
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Description | 5-hexyl-2-methylpyridine is a member of the class of compounds known as benzylamines. Benzylamines are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. 5-hexyl-2-methylpyridine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hexyl-2-methylpyridine can be found in sweet orange, which makes 5-hexyl-2-methylpyridine a potential biomarker for the consumption of this food product. |
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Structure | CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1 InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20) |
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Synonyms | Value | Source |
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GNF-PF-1083SID858611 | ChEMBL |
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Chemical Formula | C16H22N4 |
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Average Molecular Weight | 270.3727 |
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Monoisotopic Molecular Weight | 270.184446724 |
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IUPAC Name | N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine |
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Traditional Name | N2-benzyl-N4-butyl-6-methylpyrimidine-2,4-diamine |
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CAS Registry Number | Not Available |
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SMILES | CCCCNC1=NC(NCC2=CC=CC=C2)=NC(C)=C1 |
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InChI Identifier | InChI=1S/C16H22N4/c1-3-4-10-17-15-11-13(2)19-16(20-15)18-12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12H2,1-2H3,(H2,17,18,19,20) |
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InChI Key | DPOXNTYFLHVMNX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzylamines. These are organic compounds containing benzylamine, which consists of a benzene group attached to an amine group. |
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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 | Benzylamines |
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Direct Parent | Benzylamines |
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Alternative Parents | |
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Substituents | - Benzylamine
- Secondary aliphatic/aromatic amine
- Aminopyrimidine
- Imidolactam
- Pyrimidine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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5-Hexyl-2-methylpyridine,1TMS,isomer #1 | CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C | 2361.2 | Semi standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TMS,isomer #1 | CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C | 2360.3 | Standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TMS,isomer #1 | CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C | 3074.9 | Standard polar | 33892256 | 5-Hexyl-2-methylpyridine,1TMS,isomer #2 | CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1 | 2399.8 | Semi standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TMS,isomer #2 | CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1 | 2289.1 | Standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TMS,isomer #2 | CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1 | 3059.2 | Standard polar | 33892256 | 5-Hexyl-2-methylpyridine,2TMS,isomer #1 | CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1)[Si](C)(C)C | 2314.3 | Semi standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,2TMS,isomer #1 | CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1)[Si](C)(C)C | 2402.4 | Standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,2TMS,isomer #1 | CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C)=N1)[Si](C)(C)C | 2893.3 | Standard polar | 33892256 | 5-Hexyl-2-methylpyridine,1TBDMS,isomer #1 | CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C | 2546.3 | Semi standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TBDMS,isomer #1 | CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C | 2545.7 | Standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TBDMS,isomer #1 | CCCCN(C1=CC(C)=NC(NCC2=CC=CC=C2)=N1)[Si](C)(C)C(C)(C)C | 3197.1 | Standard polar | 33892256 | 5-Hexyl-2-methylpyridine,1TBDMS,isomer #2 | CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1 | 2604.9 | Semi standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TBDMS,isomer #2 | CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1 | 2490.7 | Standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,1TBDMS,isomer #2 | CCCCNC1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1 | 3150.7 | Standard polar | 33892256 | 5-Hexyl-2-methylpyridine,2TBDMS,isomer #1 | CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C | 2699.7 | Semi standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,2TBDMS,isomer #1 | CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C | 2778.4 | Standard non polar | 33892256 | 5-Hexyl-2-methylpyridine,2TBDMS,isomer #1 | CCCCN(C1=CC(C)=NC(N(CC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C | 3094.3 | Standard polar | 33892256 |
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| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Positive-QTOF | splash10-00di-4190000000-9bef8b378b50c657d6c2 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Positive-QTOF | splash10-0596-9120000000-1d396a65cb969b580c19 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Positive-QTOF | splash10-052f-9100000000-a950002aeeb04fa7d5ed | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Negative-QTOF | splash10-016r-1690000000-cddc9b6f30f7a4712e42 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Negative-QTOF | splash10-01t9-3960000000-994870e037224b1bf6da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Negative-QTOF | splash10-00di-3900000000-a898b368d9904de01194 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Positive-QTOF | splash10-00di-0090000000-2a746c3f6f03ddbec3af | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Positive-QTOF | splash10-00di-1090000000-5cf763686fa2c4782ab0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Positive-QTOF | splash10-0006-9630000000-55ae9d856542f91ad3e6 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 10V, Negative-QTOF | splash10-014i-0090000000-48ef38a387c1a96d55df | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 20V, Negative-QTOF | splash10-014i-2290000000-46d46407316f66498391 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Hexyl-2-methylpyridine 40V, Negative-QTOF | splash10-00dl-5900000000-cbee5f8ae11939b23233 | 2021-10-21 | Wishart Lab | View Spectrum |
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