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 15:32:10 UTC |
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Update Date | 2021-09-26 23:10:48 UTC |
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HMDB ID | HMDB0255723 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-Phenyl-2-benzylaminopropane |
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Description | benzyl(1-phenylpropan-2-yl)amine belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on benzyl(1-phenylpropan-2-yl)amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-phenyl-2-benzylaminopropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Phenyl-2-benzylaminopropane 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 | CC(CC1=CC=CC=C1)NCC1=CC=CC=C1 InChI=1S/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3 |
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Synonyms | Value | Source |
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N-Benzyl-alpha-methylphenethylamine | MeSH | Norbenzphetamine hydrochloride | MeSH |
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Chemical Formula | C16H19N |
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Average Molecular Weight | 225.335 |
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Monoisotopic Molecular Weight | 225.151749616 |
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IUPAC Name | benzyl(1-phenylpropan-2-yl)amine |
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Traditional Name | norbenzphetamine |
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CAS Registry Number | Not Available |
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SMILES | CC(CC1=CC=CC=C1)NCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3 |
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InChI Key | JLCDKDGHTWGGQM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-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 | Phenethylamines |
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Direct Parent | Amphetamines and derivatives |
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Alternative Parents | |
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Substituents | - Amphetamine or derivatives
- Phenylpropane
- Phenylmethylamine
- Benzylamine
- Aralkylamine
- Secondary amine
- Secondary aliphatic amine
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- 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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1-Phenyl-2-benzylaminopropane,1TMS,isomer #1 | CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C | 1885.4 | Semi standard non polar | 33892256 | 1-Phenyl-2-benzylaminopropane,1TMS,isomer #1 | CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C | 2049.2 | Standard non polar | 33892256 | 1-Phenyl-2-benzylaminopropane,1TMS,isomer #1 | CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C | 2473.1 | Standard polar | 33892256 | 1-Phenyl-2-benzylaminopropane,1TBDMS,isomer #1 | CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2147.3 | Semi standard non polar | 33892256 | 1-Phenyl-2-benzylaminopropane,1TBDMS,isomer #1 | CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2292.0 | Standard non polar | 33892256 | 1-Phenyl-2-benzylaminopropane,1TBDMS,isomer #1 | CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2568.3 | Standard polar | 33892256 |
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