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Showing NP-Card for (2-aminoethyl)(nitro)amine (NP0278517)

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Record Information
Version2.0
Created at2022-09-09 03:34:27 UTC
Updated at2022-09-09 03:34:27 UTC
NP-MRD IDNP0278517
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2-aminoethyl)(nitro)amine
DescriptionN-Nitroethylenediamine, also known as N-nitro-1,2-ethanediamine, belongs to the class of organic compounds known as nitramines. These are organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group). N-Nitroethylenediamine is a very strong basic compound (based on its pKa). Outside of the human body, N-Nitroethylenediamine has been detected, but not quantified in, mushrooms. (2-aminoethyl)(nitro)amine is found in Agaricus silvaticus. This could make N-nitroethylenediamine a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0278517 ((2-aminoethyl)(nitro)amine)


  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for NP0278517 ((2-aminoethyl)(nitro)amine)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.2105   -0.7210    0.5697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    0.2224   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556   -0.2686    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.6687   -0.3944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    0.3825   -0.3212 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.8187   -0.8116   -0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    1.3597   -0.0692 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8585   -1.7028    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166   -0.5824    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    1.2271    0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5209    0.3431   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -1.2541   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962   -0.3826    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    1.5196   -0.8374 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  7  1  0
  5  6  2  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
M  CHG  2   5   1   7  -1
M  END
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3D SDF for NP0278517 ((2-aminoethyl)(nitro)amine)


  Mrv0541 05061305492D          

  7  6  0  0  0  0            999 V2000
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   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
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0278517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCNN(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2

> <INCHI_KEY>
ITPVQLRLLYSOCJ-UHFFFAOYSA-N

> <FORMULA>
C2H7N3O2

> <MOLECULAR_WEIGHT>
105.0959

> <EXACT_MASS>
105.053826483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.267860517972844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)(nitro)amine

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-1.1197699263333334

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.86569030723512

> <JCHEM_PKA_STRONGEST_BASIC>
9.106712545639983

> <JCHEM_POLAR_SURFACE_AREA>
83.87

> <JCHEM_REFRACTIVITY>
24.8549

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-aminoethyl)(nitro)amine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0278517 ((2-aminoethyl)(nitro)amine)

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PDB for NP0278517 ((2-aminoethyl)(nitro)amine)
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       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.357   1.334   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       3.644   2.104   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       4.977   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0278517 ((2-aminoethyl)(nitro)amine)
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SMILES for NP0278517 ((2-aminoethyl)(nitro)amine)
NCCNN(=O)=O
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INCHI for NP0278517 ((2-aminoethyl)(nitro)amine)
InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2
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View in JSmol
Synonyms
ValueSource
N-Nitro-1,2-ethanediamineHMDB
N-NitroethylenediamineMeSH
Chemical FormulaC2H7N3O2
Average Mass105.0959 Da
Monoisotopic Mass105.05383 Da
IUPAC Name(2-aminoethyl)(nitro)amine
Traditional Name(2-aminoethyl)(nitro)amine
CAS Registry NumberNot Available
SMILES
NCCNN(=O)=O
InChI Identifier
InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2
InChI KeyITPVQLRLLYSOCJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus silvaticusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitramines. These are organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group).
KingdomOrganic compounds  
Super ClassOrganic 1,3-dipolar compounds  
ClassAllyl-type 1,3-dipolar organic compounds  
Sub ClassOrganic nitro compounds  
Direct ParentNitramines  
Alternative Parents
Substituents
  • Nitramine
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic zwitterion
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1.2ALOGPS
logP-1.1ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)9.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.87 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.85 m³·mol⁻¹ChemAxon
Polarizability9.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031226  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003250  
KNApSAcK IDNot Available
Chemspider ID168381  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound194053  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]