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Showing NP-Card for 1,2-Ethanediamine (NP0337069)

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Record Information
Version2.0
Created at2024-09-11 09:08:11 UTC
Updated at2024-09-11 09:08:12 UTC
NP-MRD IDNP0337069
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-Ethanediamine
Description1,2-Ethanediamine, also known as en or 1,2-diaminoethane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 1,2-Ethanediamine is a very strong basic compound (based on its pKa). 1,2-Ethanediamine was first documented in 1982 (PMID: 7070713). An alkane-alpha,omega-diamine in which the alkane is ethane (PMID: 21616561) (PMID: 3692019) (PMID: 11511221) (PMID: 22850981).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337069 (1,2-Ethanediamine)


  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
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3D MOL for NP0337069 (1,2-Ethanediamine)

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3D SDF for NP0337069 (1,2-Ethanediamine)

  Mrv0541 05061305492D          

  4  3  0  0  0  0            999 V2000
    1.2375   -0.7145    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
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337069

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCN

> <INCHI_IDENTIFIER>
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2

> <INCHI_KEY>
PIICEJLVQHRZGT-UHFFFAOYSA-N

> <FORMULA>
C2H8N2

> <MOLECULAR_WEIGHT>
60.0983

> <EXACT_MASS>
60.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.081672664327977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethane-1,2-diamine

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-1.4224426739999998

> <ALOGPS_LOGS>
0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.686189055248613

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
17.8686

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylenediamine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337069 (1,2-Ethanediamine)
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PDB for NP0337069 (1,2-Ethanediamine)
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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.850  -1.334   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0337069 (1,2-Ethanediamine)
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SMILES for NP0337069 (1,2-Ethanediamine)
NCCN
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INCHI for NP0337069 (1,2-Ethanediamine)
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
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Synonyms
ValueSource
enChEBI
1,2-Diamino-ethaanHMDB
1,2-Diamino-ethanoHMDB
1,2-DiaminoaethanHMDB
1,2-DiaminoethaneHMDB
1,2-Ethanediamine, homopolymerHMDB
1,2-Ethanediamine, hydrochloride (1:1)HMDB
1,2-Ethanediamine, monohydrochlorideHMDB
1,2-EthylenediamineHMDB
2-Aminoethylammonium chlorideHMDB
333-18-6 (Di-hydrochloride)HMDB
5700-49-2 (Di-hydriodide)HMDB
624-59-9 (Di-hydrobromide)HMDB
AethaldiaminHMDB
AethylenediaminHMDB
Algicode 106lHMDB
Amerstat 274HMDB
beta-AminoethylamineHMDB
DiaminoethaneHMDB
DimethylenediamineHMDB
ETHANE,1,2-diaminoHMDB
Ethane-1,2-diamineHMDB
EthyleendiamineHMDB
EthylendiamineHMDB
Ethylene diamineHMDB
Ethylene-diamineHMDB
EthylenediamineHMDB
Ethylenediamine anhydrousHMDB
Ethylenediamine, 8ciHMDB
Ethylenediamine, piperazine polymerHMDB
H2NCH2CH2NH2HMDB
Ethylenediamine (1:1) sulfiteHMDB
Ethylenediamine dihydroiodideHMDB
Ethylenediamine dihydrochlorideHMDB
Ethylenediamine dinitrateHMDB
Ethylenediamine phosphateHMDB
Ethylenediamine sulfateHMDB
Ethylenediamine (1:1) sulfateHMDB
Ethylenediamine conjugate acidHMDB
Ethylenediamine monohydrochlorideHMDB
EdamineHMDB
Ethyl diamineHMDB
Ethylenediamine dihydrobromideHMDB
Ethylenediamine dihydrogen iodideHMDB
Ethylenediamine hydrochlorideHMDB
Ethylenediamine, 3H-labeled CPDHMDB
1,2-EthanediamineChEBI
Chemical FormulaC2H8N2
Average Mass60.0983 Da
Monoisotopic Mass60.06875 Da
IUPAC Nameethane-1,2-diamine
Traditional Nameethylenediamine
CAS Registry NumberNot Available
SMILES
NCCN
InChI Identifier
InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
InChI KeyPIICEJLVQHRZGT-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 monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentMonoalkylamines  
Alternative Parents
Substituents
  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary aliphatic amine
    • 

  • 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
logP-1.8ALOGPS
logP-1.4ChemAxon
logS0.97ALOGPS
pKa (Strongest Basic)9.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.87 m³·mol⁻¹ChemAxon
Polarizability7.08 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031225  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003249  
KNApSAcK IDNot Available
Chemspider ID13835550  
KEGG Compound IDNot Available
BioCyc IDCPD-3682  
BiGG IDNot Available
Wikipedia LinkEthylenediamine  
METLIN IDNot Available
PubChem Compound3301  
PDB IDEDN  
ChEBI ID30347  
Good Scents IDNot Available
References
General References
  1. Belloni Fortina A, Romano I, Peserico A, Eichenfield LF: Contact sensitization in very young children. J Am Acad Dermatol. 2011 Oct;65(4):772-779. doi: 10.1016/j.jaad.2010.07.030. Epub  2011 May 25. [PubMed:21616561  ] 
  2. Babiuk C, Hastings KL, Dean JH: Induction of ethylenediamine hypersensitivity in the guinea pig and the development of ELISA and lymphocyte blastogenesis techniques for its characterization. Fundam Appl Toxicol. 1987 Nov;9(4):623-34. doi: 10.1016/0272-0590(87)90169-2. [PubMed:3692019  ] 
  3. Davies LP, Hambley JW, Johnston GA: Ethylenediamine as a GABA agonist: enhancement of diazepam binding and interaction with GABA receptors and uptake sites. Neurosci Lett. 1982 Mar 17;29(1):57-61. doi: 10.1016/0304-3940(82)90364-0. [PubMed:7070713  ] 
  4. Downie C, Mao JG, Guloy AM: Synthesis and structure of [K(+)-(2,2)diaza-[18]-crown-6][K3Ge9]-2ethylenediamine: stabilization of the two-dimensional layer (2)(infinity)[K3Ge9(1-)]. Inorg Chem. 2001 Aug 27;40(18):4721-5. doi: 10.1021/ic001107q. [PubMed:11511221  ] 
  5. Zhao J, Shi D, Chen L, Li Y, Ma P, Wang J, Niu J: Novel polyoxometalate hybrids consisting of copper-lanthanide heterometallic/lanthanide germanotungstate fragments. Dalton Trans. 2012 Sep 21;41(35):10740-51. doi: 10.1039/c2dt30949a. Epub 2012 Jul  31. [PubMed:22850981  ]