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Showing NP-Card for 3-(2,3-dihydropyrrol-1-yl)propan-1-amine (NP0183012)

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Record Information
Version2.0
Created at2022-09-03 21:50:51 UTC
Updated at2022-09-03 21:50:51 UTC
NP-MRD IDNP0183012
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(2,3-dihydropyrrol-1-yl)propan-1-amine
DescriptionAminopropylpyrroline belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 3-(2,3-dihydropyrrol-1-yl)propan-1-amine is found in Zea mays. Based on a literature review very few articles have been published on aminopropylpyrroline.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)


  Mrv1652309032223502D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   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 C   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 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.2578    0.8083   -0.4006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    0.5084    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383   -0.9067   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.3152    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901   -0.5256    0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.4828   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    1.1646   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500    0.6100    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054   -0.7352    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    1.7875   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    0.7276    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1466    0.4459    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870    1.2140    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.9017   -1.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4294   -1.6037    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -1.3031    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983   -2.3715    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    0.6783   -1.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    2.0069   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    1.2235    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    0.5460    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973   -1.5140   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -1.0271    1.6769 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  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  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
  4 16  1  0
  4 17  1  0
  9 22  1  0
  9 23  1  0
  8 20  1  0
  8 21  1  0
  7 19  1  0
  6 18  1  0
M  END
Download

3D SDF for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)


  Mrv1652309032223502D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   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 C   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 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCN1CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2/c8-4-3-7-9-5-1-2-6-9/h1,5H,2-4,6-8H2

> <INCHI_KEY>
CJEDZZYFRNGSKM-UHFFFAOYSA-N

> <FORMULA>
C7H14N2

> <MOLECULAR_WEIGHT>
126.203

> <EXACT_MASS>
126.115698459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.275207559366075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,3-dihydro-1H-pyrrol-1-yl)propan-1-amine

> <JCHEM_LOGP>
-0.12907809233333317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.151655998839649

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
40.437400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dihydropyrrol-1-yl)propan-1-amine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)

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PDB for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  N   UNK     0      -1.608   6.700   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)
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SMILES for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)
NCCCN1CCC=C1
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INCHI for NP0183012 (3-(2,3-dihydropyrrol-1-yl)propan-1-amine)
InChI=1S/C7H14N2/c8-4-3-7-9-5-1-2-6-9/h1,5H,2-4,6-8H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H14N2
Average Mass126.2030 Da
Monoisotopic Mass126.11570 Da
IUPAC Name3-(2,3-dihydro-1H-pyrrol-1-yl)propan-1-amine
Traditional Name3-(2,3-dihydropyrrol-1-yl)propan-1-amine
CAS Registry NumberNot Available
SMILES
NCCCN1CCC=C1
InChI Identifier
InChI=1S/C7H14N2/c8-4-3-7-9-5-1-2-6-9/h1,5H,2-4,6-8H2
InChI KeyCJEDZZYFRNGSKM-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
Zea maysLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolines  
Sub ClassNot Available
Direct ParentPyrrolines  
Alternative Parents
Substituents
  • Pyrroline
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Allylamine
    • 

  • Azacycle
    • 

  • Enamine
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • 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-0.13ChemAxon
pKa (Strongest Basic)10.15ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.44 m³·mol⁻¹ChemAxon
Polarizability15.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13621880  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22011752  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]