metabolite

Showing entry for Dimethylamine

Identification

PhytoHub ID
PHUB002412
Name
Dimethylamine
Systematic Name
Not Available
Synonyms
  • di-methylamine
  • DMA
  • N-Methylmethanamine
  • N,N-Dimethylamine
CAS Number
Not Available
Average Mass
45.085
Monoisotopic Mass
45.057849229
Chemical Formula
C2H7N
IUPAC Name
dimethylamine
InChI Key
ROSDSFDQCJNGOL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3
SMILES
CNC
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
12.03
Refractivity
14.6934
Polarizability
5.7548177246013354
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
10.522579829086101
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 Metabolite

Family
N-containing compound metabolites
Class
Amine metabolites
Sub-class
Not Available

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0006-9000000000-8b085007dc085a4604222012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positivesplash10-0002-9000000000-103f1d373ec0d015b8072012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positivesplash10-0002-9000000000-df28f146170e28bfcb5e2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positivesplash10-0002-9000000000-cd82fdde4d83a74d83f12012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positivesplash10-00wc-9100000000-aeb1521c62f5010e11aa2012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positivesplash10-017i-9101000000-c269a0887eed5daf0e282012-08-31View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-103f1d373ec0d015b8072017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-df28f146170e28bfcb5e2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0002-9000000000-17646ed4f7c44ba140452017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-00wc-9100000000-aeb1521c62f5010e11aa2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-017i-9101000000-c269a0887eed5daf0e282017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-933c4b104db02265ac4a2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-e85cf853d2e7110d18c12017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014j-9000000000-2032c41c4ca525ff4e1c2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-32c57cc32d61a2feae232017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-36fe99d2cc96e560f5092017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8914e111239eacc363282017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-46fb6b0f3d2dcd71d1592021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-46fb6b0f3d2dcd71d1592021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-46fb6b0f3d2dcd71d1592021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-e97e92727205304cdb092021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-e97e92727205304cdb092021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-9cf36baccac69593c69f2021-09-23View Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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