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Showing NP-Card for Triethylamine (NP0338532)

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Record Information
Version2.0
Created at2024-09-11 15:55:10 UTC
Updated at2024-09-11 15:55:10 UTC
NP-MRD IDNP0338532
Secondary Accession NumbersNone
Natural Product Identification
Common NameTriethylamine
DescriptionTriethylamine, also known as (C2H5)3N or NET3, belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Triethylamine is a very strong basic compound (based on its pKa). Triethylamine is an ammoniacal and fishy tasting compound. Outside of the human body,. Triethylamine was first documented in 2014 (PMID: 24359525). A tertiary amine that is ammonia in which each hydrogen atom is substituted by an ethyl group.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338532 (Triethylamine)


  Mrv0541 05061306332D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for NP0338532 (Triethylamine)

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3D SDF for NP0338532 (Triethylamine)

  Mrv0541 05061306332D          

  7  6  0  0  0  0            999 V2000
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   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
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3

> <INCHI_KEY>
ZMANZCXQSJIPKH-UHFFFAOYSA-N

> <FORMULA>
C6H15N

> <MOLECULAR_WEIGHT>
101.19

> <EXACT_MASS>
101.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48342914038312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethylamine

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2605933296666665

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.209324553797318

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
34.2339

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338532 (Triethylamine)
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PDB for NP0338532 (Triethylamine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.874   0.770   0.000  0.00  0.00           N+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    7                                                       
CONECT    6    3    7                                                       
CONECT    7    4    5    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0338532 (Triethylamine)
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SMILES for NP0338532 (Triethylamine)
CCN(CC)CC
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INCHI for NP0338532 (Triethylamine)
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
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View in JSmol
Synonyms
ValueSource
(C2H5)3NChEBI
(Diethylamino)ethaneChEBI
N,N,N-TriethylamineChEBI
N,N-DiethylethanamineChEBI
NEt3ChEBI
TEAChEBI
TENChEBI
TriaethylaminChEBI
TriethylaminChEBI
DiethylaminoethaneHMDB
N,N-Diethyl-ethanamineHMDB
Triethylamine hydrochlorideHMDB
TrietilaminaHMDB
Triethylamine phosphateMeSH
Triethylammonium formateMeSH
Triethylamine phosphonate (1:1)MeSH
Triethylamine sulfite (2:1)MeSH
Triethylamine sulfateMeSH
Triethylamine sulfite (1:1)MeSH
Triethylamine hydrobromideMeSH
Triethylamine phosphate (1:1)MeSH
Triethylamine maleate (1:1)MeSH
Triethylamine sulfate (2:1)MeSH
Triethylamine dinitrateMeSH
Triethylamine acetateMeSH
Chemical FormulaC6H15N
Average Mass101.1900 Da
Monoisotopic Mass101.12045 Da
IUPAC Nametriethylamine
Traditional Nametriethylamine
CAS Registry NumberNot Available
SMILES
CCN(CC)CC
InChI Identifier
InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChI KeyZMANZCXQSJIPKH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentTrialkylamines  
Alternative Parents
Substituents
  • Tertiary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.57ALOGPS
logP1.26ChemAxon
logS0.13ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.23 m³·mol⁻¹ChemAxon
Polarizability13.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032539  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010411  
KNApSAcK IDNot Available
Chemspider ID8158  
KEGG Compound IDC14691  
BioCyc IDTRIETHYLAMINE  
BiGG IDNot Available
Wikipedia LinkTriethylamine  
METLIN IDNot Available
PubChem Compound8471  
PDB IDNot Available
ChEBI ID35026  
Good Scents IDNot Available
References
General References
  1. Allen AD, Andraos J, Tidwell TT, Vukovic S: Ketene reactions with tertiary amines. J Org Chem. 2014 Jan 17;79(2):679-85. doi: 10.1021/jo402438w. Epub 2014 Jan 7. [PubMed:24359525  ]