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
Similar Structures

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

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 Online Resources

Record IDSourceDescriptionView
JP009052MassBankEI-B Spectrum - -, [M]+*View Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0a4i-9000000000-83029e23f5cbd6a607652012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-ed35409515031a3b1b982012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-902429fa0e6ccf9ef7252012-07-24View Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0a4i-9000000000-55145d7583823742b4d02012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-642dcafdbfe03e03d6d72021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-72c88f801535e64a9a232021-09-20View Spectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-af4658f148c840dcb7672021-09-20View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-d06cd0ed0adb68499d852017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-89bf02c9ad080630c9672017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-d9300b7bd734e223bf4d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-89bb141981944dac6e562017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-89bb141981944dac6e562017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-e49050d0297528d1845c2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-d9608e4725a25c2900a22021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-d9608e4725a25c2900a22021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-166727f86b2d8ddfffc82021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-12b588010b7079d36b5c2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-12b588010b7079d36b5c2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-668f5a2f2030e01e42df2021-09-24View Spectrum

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

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