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Showing metabocard for Diethylamine (HMDB0041878)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:45:31 UTC
Update Date2023-02-21 17:29:01 UTC
HMDB IDHMDB0041878
Secondary Accession Numbers
  • HMDB41878
Metabolite Identification
Common NameDiethylamine
DescriptionDiethylamine, also known as DEA or (C2H5)2nh, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. It is a colorless liquid which often appears brown due to impurities. It is volatile and has a strong unpleasant odor. Diethylamine is an ammoniacal and fishy tasting compound. Diethylamine is found, on average, in the highest concentration within barley and apples. Diethylamine has also been detected, but not quantified, in a few different foods, such as common grapes, corns, and spinachs. This could make diethylamine a potential biomarker for the consumption of these foods. Diethylamine is a potentially toxic compound. It is miscible with water and ethanol. Diethylamine is a secondary amine with the molecular structure CH3CH2NHCH2CH3. It is a flammable, strongly alkaline liquid.
Structure
Data?1677000541
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041878 (Diethylamine)


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    0.8251    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041878 (Diethylamine)

HMDB0041878
     RDKit          3D
Diethylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9693    0.2871    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -0.2866   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.1181   -0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.3737    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    0.5188   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.4659    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.8857   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    0.9868    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.7592   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    0.6195   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.6783   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.0443    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.3357    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -0.1068   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.7921    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.4071   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for HMDB0041878 (Diethylamine)


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    0.8251    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5396    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041878

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3

> <INCHI_KEY>
HPNMFZURTQLUMO-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.72106576977076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diethylamine

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.5207374376666667

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.581739743143222

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
24.1906

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041878 (Diethylamine)

HMDB0041878
     RDKit          3D
Diethylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.9693    0.2871    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563   -0.2866   -0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -1.1181   -0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -0.3737    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489    0.5188   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -0.4659    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    0.8857   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    0.9868    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.7592   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    0.6195   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -1.6783   -0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -1.0443    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033    0.3357    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -0.1068   -0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    0.7921    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.4071   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0041878 (Diethylamine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.208   0.000   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0041878 (Diethylamine)

COMPND    HMDB0041878
HETATM    1  C1  UNL     1      -1.969   0.287   0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.956  -0.287  -0.727  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.018  -1.118  -0.109  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.926  -0.374   0.717  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.849   0.519  -0.126  1.00  0.00           C  
HETATM    6  H1  UNL     1      -2.571  -0.466   0.749  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.694   0.886  -0.379  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.523   0.987   0.973  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.478  -0.759  -1.560  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.427   0.619  -1.148  1.00  0.00           H  
HETATM   11  H6  UNL     1       0.520  -1.678  -0.818  1.00  0.00           H  
HETATM   12  H7  UNL     1       1.604  -1.044   1.282  1.00  0.00           H  
HETATM   13  H8  UNL     1       0.403   0.336   1.403  1.00  0.00           H  
HETATM   14  H9  UNL     1       2.280  -0.107  -0.952  1.00  0.00           H  
HETATM   15  H10 UNL     1       2.686   0.792   0.518  1.00  0.00           H  
HETATM   16  H11 UNL     1       1.333   1.407  -0.501  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4   11
CONECT    4    5   12   13
CONECT    5   14   15   16
END
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SMILES for HMDB0041878 (Diethylamine)

CCNCC
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INCHI for HMDB0041878 (Diethylamine)

InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(C2H5)2nhChEBI
DEAChEBI
DiaethylaminChEBI
Et2nhChEBI
N,N-DiethylamineChEBI
Diethylamine acetateMeSH
Diethylamine hydrobromideMeSH
Diethylamine hydrochlorideMeSH
Diethylamine perchlorateMeSH
Diethylamine phosphate (1:1)MeSH
Diethylamine sulfateMeSH
Diethylamine sulfite (1:1)MeSH
5-oxo-L-Prolyl-L-glutaminyl-L-alpha-aspartyl-O-sulfO-L-tyrosyl-L-threonylglycyl-L-tryptophyl-L-methionyl-L-alpha-aspartyl-L-phenylalaninamiden-ethylethanamine (1/1)HMDB
Caerulein diethylamineHMDB
Ceruletide diethylamineHMDB
DiethamineHMDB
DiethylnitrosamineHMDB
DietilaminaHMDB
DwuetyloaminaHMDB
N-EthylethanamineHMDB
NDEAHMDB
Chemical FormulaC4H11N
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
IUPAC Namediethylamine
Traditional Namediethylamine
CAS Registry Number71247-25-1
SMILES
CCNCC
InChI Identifier
InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
InChI KeyHPNMFZURTQLUMO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylamines
Alternative Parents
Substituents
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleEnvironmental roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-50 °CNot Available
Boiling Point55.00 to 58.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility436900 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.580The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility257 g/LALOGPS
logP0.76ALOGPS
logP0.52ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)10.58ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.19 m³·mol⁻¹ChemAxon
Polarizability9.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+114.48931661259
DarkChem[M-H]-108.40831661259
DeepCCS[M+H]+121.34730932474
DeepCCS[M-H]-119.45230932474
DeepCCS[M-2H]-154.79830932474
DeepCCS[M+Na]+129.01130932474
AllCCS[M+H]+120.732859911
AllCCS[M+H-H2O]+116.232859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.132859911
AllCCS[M-H]-135.532859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-147.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DiethylamineCCNCC689.1Standard polar33892256
DiethylamineCCNCC559.0Standard non polar33892256
DiethylamineCCNCC545.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Diethylamine,1TMS,isomer #1CCN(CC)[Si](C)(C)C883.1Semi standard non polar33892256
Diethylamine,1TMS,isomer #1CCN(CC)[Si](C)(C)C862.8Standard non polar33892256
Diethylamine,1TBDMS,isomer #1CCN(CC)[Si](C)(C)C(C)(C)C1095.3Semi standard non polar33892256
Diethylamine,1TBDMS,isomer #1CCN(CC)[Si](C)(C)C(C)(C)C1063.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Diethylamine EI-B (Non-derivatized)splash10-0a59-9000000000-52bf754cf3d4f70f7ad92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Diethylamine EI-B (Non-derivatized)splash10-0a59-9000000000-52bf754cf3d4f70f7ad92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9000000000-15eaae8103601446bc452017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diethylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a59-9000000000-e5dbd7809c6adbd5c0f02015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 10V, Positive-QTOFsplash10-00di-9000000000-4ed74d2db52f24d7aa8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 20V, Positive-QTOFsplash10-00di-9000000000-ba31f1adc1a5a66ff17d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 40V, Positive-QTOFsplash10-004i-9000000000-8345bd00fe585924a0182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 10V, Negative-QTOFsplash10-00di-9000000000-18c96c4c4ceb3677d3de2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 20V, Negative-QTOFsplash10-00di-9000000000-9e2552a3a146c18637612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 40V, Negative-QTOFsplash10-0006-9000000000-91057d1ea017d48a131d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 10V, Negative-QTOFsplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 20V, Negative-QTOFsplash10-00di-9000000000-d4cbd27d77bff17ed91b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 40V, Negative-QTOFsplash10-0006-9000000000-393efa91a561ef1a5b032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 10V, Positive-QTOFsplash10-00di-9000000000-21e012de63609b7d10bc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 20V, Positive-QTOFsplash10-00di-9000000000-4c668869a2904bf6d6652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diethylamine 40V, Positive-QTOFsplash10-0a4i-9000000000-d9ed24bdea168665fb9e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005767
KNApSAcK IDC00050439
Chemspider ID7730
KEGG Compound IDC14422
BioCyc IDDIETHYLAMINE
BiGG IDNot Available
Wikipedia LinkDiethylamine
METLIN IDNot Available
PubChem Compound8021
PDB IDNot Available
ChEBI ID85259
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available