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 12:35:20 UTC |
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Update Date | 2021-09-26 23:07:09 UTC |
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HMDB ID | HMDB0253739 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine |
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Description | JSH-23, also known as JSH 23, 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 JSH-23. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methyl-n1-(3-phenylpropyl)benzene-1,2-diamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine 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 | CC1=CC(N)=C(NCCCC2=CC=CC=C2)C=C1 InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3 |
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Synonyms | Value | Source |
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JSH 23 | ChEBI | NF-KappaB activation inhibitor II | ChEBI |
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Chemical Formula | C16H20N2 |
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Average Molecular Weight | 240.35 |
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Monoisotopic Molecular Weight | 240.162648652 |
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IUPAC Name | 4-methyl-N1-(3-phenylpropyl)benzene-1,2-diamine |
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Traditional Name | 4-methyl-N1-(3-phenylpropyl)benzene-1,2-diamine |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(N)=C(NCCCC2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C16H20N2/c1-13-9-10-16(15(17)12-13)18-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18H,5,8,11,17H2,1H3 |
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InChI Key | YMFNPBSZFWXMAD-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
- Diaminotoluene
- Aniline or substituted anilines
- Phenylalkylamine
- Aminotoluene
- Secondary aliphatic/aromatic amine
- Toluene
- Aralkylamine
- Secondary amine
- Amine
- Primary amine
- Organic nitrogen compound
- Organonitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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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4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TMS,isomer #1 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N[Si](C)(C)C)=C1 | 2369.9 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TMS,isomer #1 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N[Si](C)(C)C)=C1 | 2218.7 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TMS,isomer #1 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N[Si](C)(C)C)=C1 | 2740.0 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TMS,isomer #2 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N)=C1 | 2237.6 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TMS,isomer #2 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N)=C1 | 2230.0 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TMS,isomer #2 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N)=C1 | 2782.6 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N[Si](C)(C)C)=C1 | 2342.2 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N[Si](C)(C)C)=C1 | 2288.9 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N[Si](C)(C)C)=C1 | 2592.6 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TMS,isomer #2 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 2353.6 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TMS,isomer #2 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 2303.7 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TMS,isomer #2 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 2640.7 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,3TMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 2307.0 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,3TMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 2295.6 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,3TMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C)C(N([Si](C)(C)C)[Si](C)(C)C)=C1 | 2511.8 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TBDMS,isomer #1 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=C1 | 2586.6 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TBDMS,isomer #1 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=C1 | 2460.0 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TBDMS,isomer #1 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N[Si](C)(C)C(C)(C)C)=C1 | 2877.5 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TBDMS,isomer #2 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N)=C1 | 2466.6 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TBDMS,isomer #2 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N)=C1 | 2410.5 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,1TBDMS,isomer #2 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N)=C1 | 2904.8 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TBDMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C1 | 2749.4 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TBDMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C1 | 2672.2 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TBDMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N[Si](C)(C)C(C)(C)C)=C1 | 2856.6 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TBDMS,isomer #2 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2786.9 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TBDMS,isomer #2 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2721.3 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,2TBDMS,isomer #2 | CC1=CC=C(NCCCC2=CC=CC=C2)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2846.8 | Standard polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,3TBDMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2963.6 | Semi standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,3TBDMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2873.1 | Standard non polar | 33892256 | 4-Methyl-N1-(3-phenylpropyl)benzene-1,2-diamine,3TBDMS,isomer #1 | CC1=CC=C(N(CCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2822.9 | Standard polar | 33892256 |
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