Trimethylamine
precursor
Showing entry for Trimethylamine
Identification
- PhytoHub ID
- PHUB000786
- Name
- Trimethylamine
- Systematic Name
- Not Available
- Synonyms
- N,N-Dimethylmethanamine
- CAS Number
- Not Available
- Average Mass
- 59.112
- Monoisotopic Mass
- 59.073499294
- Chemical Formula
- C3H9N
- IUPAC Name
- trimethylamine
- InChI Key
- GETQZCLCWQTVFV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C3H9N/c1-4(2)3/h1-3H3
- SMILES
CN(C)C
- Structure
Structure for Trimethylamine
Calculated Properties
- Solubility (ALOGPS)
- 6.54e+02 g/l
- LogS (ALOGPS)
- 1.04
- LogP (ALOGPS)
- -0.14
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 3.24
- Refractivity
- 19.9881
- Polarizability
- 7.638513658561092
- Formal Charge
- 0
- Physiological Charge
- 1
- pKa (strongest basic)
- 9.57376321286538
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- ChEBI
- 18139
- PubChem
- 1146
- Chemistry Dashboard
- DTXSID2026238
- KNApSAcK
- C00001433
- MetaboLights
- MTBLC18139
- FooDB (Compounds)
- FDB011944
- PeakForestCompound
- 000611
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Amines
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Organonitrogen compounds
- Super-class
- Organic nitrogen compounds
- Sub-class
- Amines
- Direct Parent Name
- Trialkylamines
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Organopnictogen compounds"]
- External Descriptor Annotations
- ["methylamines", "tertiary amine"]
- Substituent Names
- ["Aliphatic acyclic compound", "Hydrocarbon derivative", "Organopnictogen compound", "Tertiary aliphatic amine"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,8.14);(17.0,1.29);(18.0,1.64);(26.0,1.73);(27.0,3.63);(28.0,4.78);(29.0,5.86);(30.0,15.51);(32.0,1.07);(38.0,1.69);(39.0,2.44);(40.0,4.73);(41.0,5.16);(42.0,36.49);(43.0,8.7);(44.0,3.82);(45.0,1.21);(54.0,1.5);(56.0,2.82);(57.0,5.82);(58.0,99.99);(59.0,43.57);(60.0,1.78) | |
| GC-MS | EI-B | positive | Not Available | View Spectrum | (15.0,8.14);(17.0,1.29);(18.0,1.64);(26.0,1.73);(27.0,3.63);(28.0,4.78);(29.0,5.86);(30.0,15.51);(32.0,1.07);(38.0,1.69);(39.0,2.44);(40.0,4.73);(41.0,5.16);(42.0,36.49);(43.0,8.7);(44.0,3.82);(45.0,1.21);(54.0,1.5);(56.0,2.82);(57.0,5.82);(58.0,99.99);(59.0,43.57);(60.0,1.78) | |
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (15.02292522,1.239965721);(16.02639357,0.0144381412);(16.03074982,0.4052889811);(17.0342539,0.0047799809);(17.03857442,0.5805973778);(18.04211333,0.006934672);(28.01817382,1.664084007);(29.02005545,0.0252448675);(42.03382302,1.718676781);(43.03637281,0.0458274684);(43.04164762,4.644468553);(44.04421827,0.1245386967);(44.04947222,26.28356219);(45.05206349,0.7087214105);(57.05729682,2.224684661);(58.06012581,0.0852240529);(58.06512142,13.09862472);(59.06796386,0.5037521083);(59.07294602,44.88754831);(60.07580181,1.733037291) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (43.04164762,4.644468553);(44.04947222,26.28356219);(57.05729682,2.224684661);(58.06512142,13.09862472);(59.07294602,44.88754831);(60.07580181,1.733037291) | |
| LC-MS/MS | Quattro_QQQ | Positive | low | View Spectrum | (44.0,21.137);(59.0,100.0) | |
| LC-MS/MS | Quattro_QQQ | Positive | med | View Spectrum | (43.0,10.776);(44.0,100.0);(45.0,15.923);(59.0,20.282);(60.0,6.399) | |
| LC-MS/MS | Quattro_QQQ | Positive | high | View Spectrum | (43.0,100.0);(44.0,37.26);(59.0,37.755);(60.0,24.547) | |
| LC-MS/MS | EI-B (HITACHI M-80B) | Positive | Not Available | View Spectrum | (15.0,0.0810810811);(17.0,0.013013013);(18.0,0.016016016);(26.0,0.017017017);(27.0,0.036036036);(28.0,0.048048048);(29.0,0.0590590591);(30.0,0.1551551552);(32.0,0.011011011);(38.0,0.017017017);(39.0,0.024024024);(40.0,0.047047047);(41.0,0.0520520521);(42.0,0.3653653654);(43.0,0.0870870871);(44.0,0.038038038);(45.0,0.012012012);(54.0,0.015015015);(56.0,0.028028028);(57.0,0.0580580581);(58.0,1.0);(59.0,0.4364364364);(60.0,0.018018018) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (42.0334,6.73);(43.0414,3.48);(44.0492,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (44.0493,11.12);(45.0572,22.9);(60.0806,100.0) | |
| LC-MS/MS | Not Available | Positive | Not Available | View Spectrum | (44.0489,100.0);(45.0571,26.87);(60.0809,13.66) | |
| LC-MS/MS | LC-ESI-QTOF | Positive | medium | View Spectrum | (60.0673,0.0031);(60.0809,0.1366);(60.1026,0.008);(60.1132,0.0047) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (17.03912516,0.6194443358);(28.01872406,0.0155026263);(44.05002419,1.002874716);(60.08132432,98.36217832) | |
| Predicted LC-MS/MS | Not Available | Positive | med | View Spectrum | (17.03912516,0.1518963617);(28.01872406,0.0151752524);(44.05002419,3.336920872);(60.08132432,96.49600751) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (17.03912516,2.353262894);(28.01872406,2.455276052);(44.05002419,25.92809944);(60.08132432,69.26336161) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (15.0234751,0.5090419149);(26.003074,0.0220322955);(42.03437413,2.152723396);(58.06567426,97.31620239) | |
| Predicted LC-MS/MS | Not Available | Negative | med | View Spectrum | (15.0234751,0.6966916415);(26.003074,0.0323487336);(42.03437413,2.890379489);(58.06567426,96.38058014) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (15.0234751,7.167708398);(26.003074,0.3954032032);(42.03437413,11.89293115);(58.06567426,80.54395725) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (58.06622,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (58.06622,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (42.03492,41.81);(58.06622,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (60.08078,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (60.08078,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (58.06513,40.56);(60.08078,100.0) |
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available