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Showing NP-Card for 2-(4-fluoroimidazol-4-yl)ethanamine (NP0319203)

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Record Information
Version2.0
Created at2022-09-11 20:07:11 UTC
Updated at2022-09-11 20:07:11 UTC
NP-MRD IDNP0319203
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(4-fluoroimidazol-4-yl)ethanamine
DescriptionSCHEMBL3293231 belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms. 2-(4-fluoroimidazol-4-yl)ethanamine is found in Foeniculum vulgare. Based on a literature review very few articles have been published on SCHEMBL3293231.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)


  Mrv1652309112222072D          

  9  9  0  0  0  0            999 V2000
    2.4788    2.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
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3D MOL for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)

     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.8114   -0.9441   -0.6614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    0.3177    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.0190   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    0.1764    0.3858 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5334   -0.0854    1.7362 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -1.0528   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113   -1.0182   -0.7944 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8307    0.1770   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998    0.8739    0.3158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.4769   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0100   -0.8125   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5092    0.9748   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    0.1082    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    1.2349   -1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    1.9781    0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263   -1.8872   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    0.4171   -0.6065 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  1
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  6 16  1  0
  8 17  1  0
M  END
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3D SDF for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)


  Mrv1652309112222072D          

  9  9  0  0  0  0            999 V2000
    2.4788    2.1689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319203

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCC1(F)C=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8FN3/c6-5(1-2-7)3-8-4-9-5/h3-4H,1-2,7H2

> <INCHI_KEY>
VQOBQYCSCYHAHN-UHFFFAOYSA-N

> <FORMULA>
C5H8FN3

> <MOLECULAR_WEIGHT>
129.138

> <EXACT_MASS>
129.070225433

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.842396307020596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-fluoro-4H-imidazol-4-yl)ethan-1-amine

> <JCHEM_LOGP>
-0.4694159516666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.739628861187073

> <JCHEM_POLAR_SURFACE_AREA>
50.739999999999995

> <JCHEM_REFRACTIVITY>
31.553900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-fluoroimidazol-4-yl)ethanamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)

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PDB for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  N   UNK     0       4.627   4.049   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  F   UNK     0       0.029   3.224   0.000  0.00  0.00           F+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)
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SMILES for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)
NCCC1(F)C=NC=N1
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INCHI for NP0319203 (2-(4-fluoroimidazol-4-yl)ethanamine)
InChI=1S/C5H8FN3/c6-5(1-2-7)3-8-4-9-5/h3-4H,1-2,7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H8FN3
Average Mass129.1380 Da
Monoisotopic Mass129.07023 Da
IUPAC Name2-(4-fluoro-4H-imidazol-4-yl)ethan-1-amine
Traditional Name2-(4-fluoroimidazol-4-yl)ethanamine
CAS Registry NumberNot Available
SMILES
NCCC1(F)C=NC=N1
InChI Identifier
InChI=1S/C5H8FN3/c6-5(1-2-7)3-8-4-9-5/h3-4H,1-2,7H2
InChI KeyVQOBQYCSCYHAHN-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
Foeniculum vulgareLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazoles. Imidazoles are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassImidazoles  
Direct ParentImidazoles  
Alternative Parents
Substituents
  • Imidazole
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Organofluoride
    • 

  • Organohalogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Alkyl halide
    • 

  • Alkyl fluoride
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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-0.47ChemAxon
pKa (Strongest Basic)9.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.74 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.55 m³·mol⁻¹ChemAxon
Polarizability11.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68584299  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]