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 00:45:11 UTC |
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Update Date | 2021-09-26 22:57:33 UTC |
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HMDB ID | HMDB0247695 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide |
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Description | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide, also known as fast violet b trichlorozincate, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on N-(4-Amino-5-methoxy-2-methylphenyl)benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-amino-5-methoxy-2-methylphenyl)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Amino-5-methoxy-2-methylphenyl)benzamide 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=C(N)C=C(C)C(NC(=O)C2=CC=CC=C2)=C1 InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18) |
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Synonyms | Value | Source |
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Fast violet b trichlorozincate | HMDB | Fast violet b | HMDB | Fast violet b chloride | HMDB | Fast violet b tetrachlorozincate | HMDB |
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Chemical Formula | C15H16N2O2 |
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Average Molecular Weight | 256.305 |
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Monoisotopic Molecular Weight | 256.121177763 |
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IUPAC Name | N-(4-amino-5-methoxy-2-methylphenyl)benzamide |
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Traditional Name | N-(4-amino-5-methoxy-2-methylphenyl)benzamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(N)C=C(C)C(NC(=O)C2=CC=CC=C2)=C1 |
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InChI Identifier | InChI=1S/C15H16N2O2/c1-10-8-12(16)14(19-2)9-13(10)17-15(18)11-6-4-3-5-7-11/h3-9H,16H2,1-2H3,(H,17,18) |
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InChI Key | VENDXQNWODZJGB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
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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 | Anilides |
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Direct Parent | Benzanilides |
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Alternative Parents | |
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Substituents | - Benzanilide
- Benzamide
- Benzoic acid or derivatives
- Aminophenyl ether
- Diaminotoluene
- Methoxyaniline
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Aniline or substituted anilines
- Aminotoluene
- Methoxybenzene
- Toluene
- Alkyl aryl ether
- Secondary carboxylic acid amide
- Amino acid or derivatives
- Carboxamide group
- Carboxylic acid derivative
- Ether
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- 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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N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #1 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C | 2586.1 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #1 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C | 2504.4 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #1 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C | 3056.9 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #2 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N | 2292.1 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #2 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N | 2432.0 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TMS,isomer #2 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N | 3135.8 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N[Si](C)(C)C | 2403.6 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N[Si](C)(C)C | 2485.3 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N[Si](C)(C)C | 2821.2 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #2 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C | 2507.2 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #2 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C | 2498.4 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TMS,isomer #2 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C | 2935.3 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C | 2346.0 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C | 2477.1 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)=C(C)C=C1N([Si](C)(C)C)[Si](C)(C)C | 2721.3 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #1 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C(C)(C)C | 2802.7 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #1 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C(C)(C)C | 2695.4 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #1 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N[Si](C)(C)C(C)(C)C | 3172.5 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #2 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N | 2582.9 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #2 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N | 2646.4 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,1TBDMS,isomer #2 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N | 3214.2 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N[Si](C)(C)C(C)(C)C | 2869.8 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N[Si](C)(C)C(C)(C)C | 2873.8 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N[Si](C)(C)C(C)(C)C | 3062.0 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #2 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2990.8 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #2 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2910.3 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,2TBDMS,isomer #2 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3105.8 | Standard polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TBDMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3047.7 | Semi standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TBDMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3078.0 | Standard non polar | 33892256 | N-(4-Amino-5-methoxy-2-methylphenyl)benzamide,3TBDMS,isomer #1 | COC1=CC(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)=C(C)C=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3042.7 | Standard polar | 33892256 |
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