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Showing metabocard for Di-N-propylamine (HMDB0302261)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:24:17 UTC
Update Date2021-09-23 16:24:17 UTC
HMDB IDHMDB0302261
Secondary Accession NumbersNone
Metabolite Identification
Common NameDi-N-propylamine
DescriptionDi-n-propylamine is a member of the class of compounds known as dialkylamines. Dialkylamines are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. Di-n-propylamine is soluble (in water) and a very strong basic compound (based on its pKa). Di-n-propylamine can be found in a number of food items such as wild celery, orange bell pepper, yellow bell pepper, and pepper (c. annuum), which makes di-n-propylamine a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302261 (Di-N-propylamine)


  Mrv0541 02241221092D          

  7  6  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302261 (Di-N-propylamine)

HMDB0302261
     RDKit          3D
Di-N-propylamine
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7911    1.0928   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.3553   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.6220    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.1529   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.7099    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.4322   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.9669   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.1106   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.4983    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.6767   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -0.7724    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.9591   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.6854    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.0863    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.3860   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -1.8312    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.4923    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -0.9015   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.9962    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.9823   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    1.7227   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    1.3324    0.6025 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
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
Download

3D SDF for HMDB0302261 (Di-N-propylamine)


  Mrv0541 02241221092D          

  7  6  0  0  0  0            999 V2000
    3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302261

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNCCC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3

> <INCHI_KEY>
WEHWNAOGRSTTBQ-UHFFFAOYSA-N

> <FORMULA>
C6H15N

> <MOLECULAR_WEIGHT>
101.19

> <EXACT_MASS>
101.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.782627630141391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipropylamine

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5657822276666664

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.76518559082725

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
33.2386

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipropylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302261 (Di-N-propylamine)

HMDB0302261
     RDKit          3D
Di-N-propylamine
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7911    1.0928   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -0.3553   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1819   -0.6220    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.1529   -0.2272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -0.7099    0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.4322   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.9669   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    1.1106   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    1.4983    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.6767   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -0.7724    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.9591   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767   -1.6854    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -0.0863    1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -0.3860   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -1.8312    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.4923    1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -0.9015   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.9962    0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165    0.9823   -1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    1.7227   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4297    1.3324    0.6025 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
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
M  END
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PDB for HMDB0302261 (Di-N-propylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       7.287  -2.667   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0302261 (Di-N-propylamine)

COMPND    HMDB0302261
HETATM    1  C1  UNL     1       2.791   1.093  -0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.489  -0.355  -0.153  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.182  -0.622   0.514  1.00  0.00           C  
HETATM    4  N1  UNL     1       0.020  -0.153  -0.227  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.141  -0.710   0.415  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.450  -0.432  -0.209  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.905   0.967  -0.319  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.553   1.111  -1.241  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.349   1.498   0.459  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.904   1.677  -0.679  1.00  0.00           H  
HETATM   11  H4  UNL     1       3.327  -0.772   0.474  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.578  -0.959  -1.122  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.077  -1.685   0.797  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.232  -0.086   1.517  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.061  -0.386  -1.217  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.992  -1.831   0.374  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.099  -0.492   1.516  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.427  -0.902  -1.232  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.219  -0.996   0.375  1.00  0.00           H  
HETATM   20  H13 UNL     1      -3.716   0.982  -1.113  1.00  0.00           H  
HETATM   21  H14 UNL     1      -2.182   1.723  -0.610  1.00  0.00           H  
HETATM   22  H15 UNL     1      -3.430   1.332   0.602  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7   20   21   22
END
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SMILES for HMDB0302261 (Di-N-propylamine)

CCCNCCC
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INCHI for HMDB0302261 (Di-N-propylamine)

InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H15N
Average Molecular Weight101.19
Monoisotopic Molecular Weight101.120449485
IUPAC Namedipropylamine
Traditional Namedipropylamine
CAS Registry NumberNot Available
SMILES
CCCNCCC
InChI Identifier
InChI=1S/C6H15N/c1-3-5-7-6-4-2/h7H,3-6H2,1-2H3
InChI KeyWEHWNAOGRSTTBQ-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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.74ALOGPS
logP1.57ChemAxon
logS-0.36ALOGPS
pKa (Strongest Basic)10.77ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.24 m³·mol⁻¹ChemAxon
Polarizability13.78 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
AllCCS[M+H]+126.2832859911
AllCCS[M+H-H2O]+122.02132859911
AllCCS[M+Na]+131.39932859911
AllCCS[M+NH4]+130.25332859911
AllCCS[M-H]-131.67332859911
AllCCS[M+Na-2H]-135.74432859911
AllCCS[M+HCOO]-140.24132859911
DeepCCS[M+H]+128.85530932474
DeepCCS[M-H]-126.86330932474
DeepCCS[M-2H]-162.36830932474
DeepCCS[M+Na]+137.00730932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Di-N-propylamine,1TMS,isomer #1CCCN(CCC)[Si](C)(C)C1041.4Semi standard non polar33892256
Di-N-propylamine,1TMS,isomer #1CCCN(CCC)[Si](C)(C)C1014.3Standard non polar33892256
Di-N-propylamine,1TMS,isomer #1CCCN(CCC)[Si](C)(C)C1072.4Standard polar33892256
Di-N-propylamine,1TBDMS,isomer #1CCCN(CCC)[Si](C)(C)C(C)(C)C1269.5Semi standard non polar33892256
Di-N-propylamine,1TBDMS,isomer #1CCCN(CCC)[Si](C)(C)C(C)(C)C1209.1Standard non polar33892256
Di-N-propylamine,1TBDMS,isomer #1CCCN(CCC)[Si](C)(C)C(C)(C)C1237.0Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 10V, Positive-QTOFsplash10-0udi-1900000000-7f0a4a5d4735643d0f622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 20V, Positive-QTOFsplash10-0f6x-9400000000-0c67795ff6a383272f3a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 40V, Positive-QTOFsplash10-0006-9000000000-a2b04d5295f61be514ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 10V, Negative-QTOFsplash10-0udi-0900000000-91636c95c30b4b732ea32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 20V, Negative-QTOFsplash10-0udi-1900000000-c5dc678fa963a5fc24012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 40V, Negative-QTOFsplash10-0a4l-9000000000-97c279a150bbea2c4f442016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 10V, Positive-QTOFsplash10-0udi-0900000000-6131433f095d7fb3a3202021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 20V, Positive-QTOFsplash10-0udi-9600000000-96c7e0bf3a855a70c2642021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 40V, Positive-QTOFsplash10-0abc-9000000000-f02ab0295e11860bcdd22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 10V, Negative-QTOFsplash10-0udi-0900000000-45f4c25bccec6fb7d21c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 20V, Negative-QTOFsplash10-0udi-3900000000-30b689988db36b917f412021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Di-N-propylamine 40V, Negative-QTOFsplash10-0a4i-9000000000-bd6e96750d6379311ee32021-10-21Wishart 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 IDFDB003929
KNApSAcK IDNot Available
Chemspider ID8562
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8902
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available