Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:50:35 UTC |
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Update Date | 2023-02-21 17:22:24 UTC |
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HMDB ID | HMDB0032578 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxybenzylamine |
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Description | 4-Hydroxybenzylamine, also known as 4-(aminomethyl)phenol or a-amino-p-cresol, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review a significant number of articles have been published on 4-Hydroxybenzylamine. |
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Structure | InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2 |
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Synonyms | Value | Source |
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4-(Aminomethyl)phenol | HMDB | 4-(Aminomethyl)-phenol | HMDB | 4-(Aminomethyl)phenol, 9ci | HMDB | a-Amino-p-cresol | HMDB | Para-hydroxybenzylamine | HMDB | 4-Hydroxybenzylamine hydrochloride | HMDB | 4-Hydroxybenzylamine, sulfate(2:1) salt | HMDB | 4-Hydroxybenzylamine | MeSH |
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Chemical Formula | C7H9NO |
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Average Molecular Weight | 123.1525 |
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Monoisotopic Molecular Weight | 123.068413915 |
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IUPAC Name | 4-(aminomethyl)phenol |
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Traditional Name | 4-(aminomethyl)phenol |
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CAS Registry Number | 696-60-6 |
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SMILES | NCC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2 |
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InChI Key | RQJDUEKERVZLLU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. |
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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 | Phenylmethylamines |
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Direct Parent | Phenylmethylamines |
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Alternative Parents | |
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Substituents | - Phenylmethylamine
- Benzylamine
- 1-hydroxy-2-unsubstituted benzenoid
- Aralkylamine
- Phenol
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- 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 | Solid |
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Experimental Molecular Properties | |
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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-Hydroxybenzylamine,1TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN)C=C1 | 1386.5 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,1TMS,isomer #2 | C[Si](C)(C)NCC1=CC=C(O)C=C1 | 1595.4 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,2TMS,isomer #1 | C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C=C1 | 1564.4 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,2TMS,isomer #1 | C[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C)C=C1 | 1542.9 | Standard non polar | 33892256 | 4-Hydroxybenzylamine,2TMS,isomer #2 | C[Si](C)(C)N(CC1=CC=C(O)C=C1)[Si](C)(C)C | 1733.4 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,2TMS,isomer #2 | C[Si](C)(C)N(CC1=CC=C(O)C=C1)[Si](C)(C)C | 1749.2 | Standard non polar | 33892256 | 4-Hydroxybenzylamine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1757.8 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,3TMS,isomer #1 | C[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1708.6 | Standard non polar | 33892256 | 4-Hydroxybenzylamine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN)C=C1 | 1642.7 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O)C=C1 | 1803.2 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 2065.2 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 2013.3 | Standard non polar | 33892256 | 4-Hydroxybenzylamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C | 2180.9 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C | 2188.3 | Standard non polar | 33892256 | 4-Hydroxybenzylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2441.9 | Semi standard non polar | 33892256 | 4-Hydroxybenzylamine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=CC=C(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2321.1 | Standard non 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 - 4-Hydroxybenzylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-8900000000-5bd339841edaff8969ec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxybenzylamine GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9800000000-d2f02a0037edc9ef770b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxybenzylamine 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 - 4-Hydroxybenzylamine 10V, Positive-QTOF | splash10-05fr-0900000000-b04e0cc0b04704b96636 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 20V, Positive-QTOF | splash10-0a4i-1900000000-cb910a00dfe4de3d3dcf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 40V, Positive-QTOF | splash10-0a6r-9600000000-6a0c5d1ae2fb3d77a340 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 10V, Negative-QTOF | splash10-00di-1900000000-93ad671f1652fc6d74ea | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 20V, Negative-QTOF | splash10-00di-3900000000-1c5f06f90987762c629b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 40V, Negative-QTOF | splash10-0006-9200000000-ccf709fa26d211b1af44 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 10V, Positive-QTOF | splash10-0ab9-1900000000-d85777e7c4c743fe7df4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 20V, Positive-QTOF | splash10-0a4i-5900000000-1acbbc3a6a28117f38f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 40V, Positive-QTOF | splash10-0fvi-9000000000-84bfbb4b1bf0a9dba97e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 10V, Negative-QTOF | splash10-00dl-6900000000-e2af19bd886822872f68 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 20V, Negative-QTOF | splash10-006x-9400000000-2170963284d3573f0eac | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxybenzylamine 40V, Negative-QTOF | splash10-0006-9100000000-0b0ff530be79466d95cf | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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