Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2005-11-16 15:48:42 UTC |
---|
Update Date | 2023-02-21 17:15:24 UTC |
---|
HMDB ID | HMDB0001020 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | N,N-Dimethylaniline |
---|
Description | N,N-Dimethylaniline, also known as dimethylaminobenzene or dimethylphenylamine, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. N,N-dimethylaniline is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline. N,N-dimethylaniline appears as a yellow to brown colored oily liquid with a fishlike odor. It is less dense than water and insoluble in water. Its flash point is 150 °F, and is toxic by ingestion, inhalation, and skin absorption. N,N-Dimethylaniline was used to make dyes and as a solvent. Outside of the human body, N,N-Dimethylaniline has been detected, but not quantified in several different foods, such as common mushrooms, strawberries, feijoa, limes, and black-eyed pea. |
---|
Structure | InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 |
---|
Synonyms | Value | Source |
---|
Dimethylaminobenzene | ChEBI | Dimethylaniline | ChEBI | Dimethylphenylamine | ChEBI | N,N-Dimethyl-N-phenylamine | ChEBI | N,N-Dimethylbenzenamine | ChEBI | N,N-Dimethylbenzeneamine | ChEBI | N,N-Dimethylphenylamine | ChEBI | N,N-(Dimethylamino)benzene | HMDB | N,N-Dimethyl-benzenamine | HMDB | N,N-Dimethylaniline sulfate (1:1) | HMDB | N,N-Dimethylaniline hydrochloride | HMDB | N,N-Dimethylaniline hydroiodide | HMDB |
|
---|
Chemical Formula | C8H11N |
---|
Average Molecular Weight | 121.1796 |
---|
Monoisotopic Molecular Weight | 121.089149357 |
---|
IUPAC Name | N,N-dimethylaniline |
---|
Traditional Name | dimethylaniline |
---|
CAS Registry Number | 121-69-7 |
---|
SMILES | CN(C)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3 |
---|
InChI Key | JLTDJTHDQAWBAV-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic nitrogen compounds |
---|
Class | Organonitrogen compounds |
---|
Sub Class | Amines |
---|
Direct Parent | Dialkylarylamines |
---|
Alternative Parents | |
---|
Substituents | - Aniline or substituted anilines
- Dialkylarylamine
- Benzenoid
- Monocyclic benzene moiety
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Liquid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | 2.5 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 1.45 mg/mL | Not Available | LogP | 2.31 | HANSCH,C ET AL. (1995) |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Retention Times UnderivatizedChromatographic Method | Retention Time | Reference |
---|
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. | 4.25 minutes | 32390414 | Predicted by Siyang on May 30, 2022 | 13.3917 minutes | 33406817 | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 4.1 minutes | 32390414 | AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 29.6 seconds | 40023050 | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 1848.9 seconds | 40023050 | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 485.0 seconds | 40023050 | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 166.5 seconds | 40023050 | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 303.0 seconds | 40023050 | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 86.0 seconds | 40023050 | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 448.7 seconds | 40023050 | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 442.1 seconds | 40023050 | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 133.9 seconds | 40023050 | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 1198.9 seconds | 40023050 | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 339.2 seconds | 40023050 | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1223.1 seconds | 40023050 | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 351.4 seconds | 40023050 | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 332.1 seconds | 40023050 | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 524.2 seconds | 40023050 | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 360.5 seconds | 40023050 | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 53.4 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Experimental GC-MS | GC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized) | splash10-00di-1900000000-544ffdcec51667ffcedc | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized) | splash10-00di-5900000000-85d8ed115885f58b6fc3 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized) | splash10-00di-4900000000-aa16d184617720dbb41e | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized) | splash10-00di-1900000000-544ffdcec51667ffcedc | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized) | splash10-00di-5900000000-85d8ed115885f58b6fc3 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - N,N-Dimethylaniline EI-B (Non-derivatized) | splash10-00di-4900000000-aa16d184617720dbb41e | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N,N-Dimethylaniline GC-MS (Non-derivatized) - 70eV, Positive | splash10-05fr-9800000000-752b8f87fc8a8e13c74e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N,N-Dimethylaniline 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 |
---|
Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline Quattro_QQQ 10V, Positive-QTOF (Annotated) | splash10-00di-0900000000-5b63cd88da62acd2d77f | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline Quattro_QQQ 25V, Positive-QTOF (Annotated) | splash10-0a4i-0900000000-31c3fe91c89abc5104e6 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline Quattro_QQQ 40V, Positive-QTOF (Annotated) | splash10-004i-9200000000-f36bb1867752d2b67e26 | 2012-07-24 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline EI-B (HITACHI RMU-6L) , Positive-QTOF | splash10-00di-1900000000-544ffdcec51667ffcedc | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline EI-B (HITACHI M-80) , Positive-QTOF | splash10-00di-5900000000-60173199ae4aeb84fe4e | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline EI-B (HITACHI RMU-7M) , Positive-QTOF | splash10-00di-4900000000-7a8c56c9a1e904571576 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF | splash10-00di-0900000000-3cec8f9949b4ca1fda59 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF | splash10-0a4i-0900000000-1402f1580a4bb8ce5135 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF | splash10-0a4i-0900000000-e2755a3a974bacd7cdf1 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF | splash10-0a4i-1900000000-0c939551fc3df2940361 | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF | splash10-056r-9500000000-d7dca8a17ef3b18f33fd | 2012-08-31 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOF | splash10-00di-0900000000-3cec8f9949b4ca1fda59 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOF | splash10-0a4i-0900000000-1402f1580a4bb8ce5135 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOF | splash10-0a4i-0900000000-e2755a3a974bacd7cdf1 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOF | splash10-0a4i-1900000000-16e4e0636e50a518e5d8 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline LC-ESI-QQ , positive-QTOF | splash10-056r-9500000000-d7dca8a17ef3b18f33fd | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline ESI-ITFT , positive-QTOF | splash10-05fr-0900000000-3ec538cca951e02fbdaf | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline ESI-ITFT , positive-QTOF | splash10-0a4i-0900000000-5eac91b9a66c991ecb55 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Dimethylaniline ESI-ITFT , positive-QTOF | splash10-0a4i-0900000000-9fb824808e9ca4c6dcff | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylaniline 10V, Positive-QTOF | splash10-00di-0900000000-b3487e6b57de233c5872 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylaniline 20V, Positive-QTOF | splash10-00di-0900000000-417b2289cb697ca4ac57 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylaniline 40V, Positive-QTOF | splash10-0zmi-9500000000-a5d45941d30346a15ebc | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylaniline 10V, Negative-QTOF | splash10-00di-0900000000-cc4c1f59bd103642f74c | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylaniline 20V, Negative-QTOF | splash10-00di-1900000000-9eceba6cab47009c7828 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Dimethylaniline 40V, Negative-QTOF | splash10-0umi-6900000000-b85e09230bdd448d6ee5 | 2015-05-27 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Experimental 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | 2012-12-04 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Experimental 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | 2012-12-05 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
|
---|