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Showing NP-Card for n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine (NP0156102)

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Record Information
Version2.0
Created at2022-09-02 13:16:16 UTC
Updated at2022-09-02 13:16:16 UTC
NP-MRD IDNP0156102
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine
DescriptionN-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrol-3-amine belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl). Based on a literature review very few articles have been published on N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrol-3-amine.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)


  Mrv1652309022215162D          

 13 14  0  0  0  0            999 V2000
    3.1824   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    0.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
Download

3D MOL for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)

     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.9414    0.7044    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862    0.3133    0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9366   -0.0248   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.4771   -0.2185 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.6197    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -1.1024    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.2108    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.9767   -0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0693    1.4486   -1.2042 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    0.5979   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -0.4376   -0.2387 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    0.1778   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    0.6079   -0.7994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7795    1.0334    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3111    0.2663    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -0.6996   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    0.3607    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -1.3893    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9805   -1.1289    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5978   -2.1329    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    1.3816   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823    0.7134   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747   -1.2113    0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5154    0.0086   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8028    0.8439   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  5  4  1  0
  4  3  1  0
  3 12  2  0
 12 13  1  0
 13  1  1  0
  1  2  2  0
 11  7  1  0
  2  3  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
 10 22  1  0
 11 23  1  0
  4 16  1  0
 12 24  1  0
 13 25  1  0
  1 14  1  0
  2 15  1  0
M  END
Download

3D SDF for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)


  Mrv1652309022215162D          

 13 14  0  0  0  0            999 V2000
    3.1824   -2.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -0.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094   -0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1101    1.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    1.8556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    0.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -2.8809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(CC1=CN=CN1)NC1=CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4/c1-3-10-5-8(1)12-4-2-9-6-11-7-13-9/h1,3,5-7,10,12H,2,4H2,(H,11,13)

> <INCHI_KEY>
LULXDKKCNMZREG-UHFFFAOYSA-N

> <FORMULA>
C9H12N4

> <MOLECULAR_WEIGHT>
176.223

> <EXACT_MASS>
176.106196402

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.28417798454027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrol-3-amine

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.11187201299999991

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.404612431952962

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.496493361580768

> <JCHEM_PKA_STRONGEST_BASIC>
7.295621265344059

> <JCHEM_POLAR_SURFACE_AREA>
56.5

> <JCHEM_REFRACTIVITY>
53.320899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3H-imidazol-4-yl)ethyl]-1H-pyrrol-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)

Download
PDB for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.940  -5.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.465  -3.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.710  -3.008   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.710  -1.468   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       8.044  -0.698   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.044   0.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.378   1.612   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.539   3.144   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.045   3.464   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.815   2.130   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.785   0.986   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.956  -3.913   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.480  -5.378   0.000  0.00  0.00           N+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    3   13                                                       
CONECT   13   12    1                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)
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SMILES for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)
C(CC1=CN=CN1)NC1=CNC=C1
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INCHI for NP0156102 (n-[2-(3h-imidazol-4-yl)ethyl]-1h-pyrrol-3-amine)
InChI=1S/C9H12N4/c1-3-10-5-8(1)12-4-2-9-6-11-7-13-9/h1,3,5-7,10,12H,2,4H2,(H,11,13)
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H12N4
Average Mass176.2230 Da
Monoisotopic Mass176.10620 Da
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-1H-pyrrol-3-amine
Traditional NameN-[2-(3H-imidazol-4-yl)ethyl]-1H-pyrrol-3-amine
CAS Registry NumberNot Available
SMILES
C(CC1=CN=CN1)NC1=CNC=C1
InChI Identifier
InChI=1S/C9H12N4/c1-3-10-5-8(1)12-4-2-9-6-11-7-13-9/h1,3,5-7,10,12H,2,4H2,(H,11,13)
InChI KeyLULXDKKCNMZREG-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alkylarylamines. These are secondary alkylarylamines with the general formula HN(R)R' (R = alkyl, R' = aryl).
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentSecondary alkylarylamines  
Alternative Parents
Substituents
  • Aralkylamine
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Imidazole
    • 

  • Azole
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.26ALOGPS
logP0.11ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)13.5ChemAxon
pKa (Strongest Basic)7.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.5 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.32 m³·mol⁻¹ChemAxon
Polarizability19.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8972670  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10797364  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]