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Showing NP-Card for 1,2-Diaminopropane (NP0339195)

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Record Information
Version2.0
Created at2024-09-11 20:20:21 UTC
Updated at2024-09-11 20:20:21 UTC
NP-MRD IDNP0339195
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2-Diaminopropane
Description1,2-Diaminopropane is also known as 1,2-propanediamine or pn. 1,2-Diaminopropane was first documented in 2024 (PMID: 38099936). Based on a literature review very few articles have been published on 1,2-Diaminopropane.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339195 (1,2-Diaminopropane)


  Mrv2104 05262322522D          

  5  4  0  0  0  0            999 V2000
    8.8510  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884  -17.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
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3D MOL for NP0339195 (1,2-Diaminopropane)

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3D SDF for NP0339195 (1,2-Diaminopropane)

  Mrv2104 05262322522D          

  5  4  0  0  0  0            999 V2000
    8.8510  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759  -16.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0884  -17.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046  -15.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N)CN

> <INCHI_IDENTIFIER>
InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3

> <INCHI_KEY>
AOHJOMMDDJHIJH-UHFFFAOYNA-N

> <FORMULA>
C3H10N2

> <MOLECULAR_WEIGHT>
74.127

> <EXACT_MASS>
74.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
8.938837949984713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-diamine

> <JCHEM_LOGP>
-1.0058676493333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.827353343386934

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
22.2874

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
propylenediamine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339195 (1,2-Diaminopropane)
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PDB for NP0339195 (1,2-Diaminopropane)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      16.522 -30.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.062 -30.491   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.832 -31.824   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      15.535 -28.781   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      19.049 -28.781   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2                                                            
CONECT    4    1                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0339195 (1,2-Diaminopropane)
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SMILES for NP0339195 (1,2-Diaminopropane)
CC(N)CN
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INCHI for NP0339195 (1,2-Diaminopropane)
InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
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Synonyms
ValueSource
1,2-PropanediamineChEBI
1-MethylethylenediamineChEBI
pnChEBI
1,2-DiaminopropaneChEBI
Chemical FormulaC3H10N2
Average Mass74.1270 Da
Monoisotopic Mass74.08440 Da
IUPAC Namepropane-1,2-diamine
Traditional Namepropylenediamine
CAS Registry NumberNot Available
SMILES
CC(N)CN
InChI Identifier
InChI=1/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3
InChI KeyAOHJOMMDDJHIJH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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-1ChemAxon
pKa (Strongest Basic)9.83ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity22.29 m³·mol⁻¹ChemAxon
Polarizability8.94 ųChemAxon
Number of Rings0ChemAxon
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 IDCPD-12574  
BiGG IDNot Available
Wikipedia Link1,2-Diaminopropane  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID30630  
Good Scents IDNot Available
References
General References
  1. Zornic S, Simovic Markovic B, Franich AA, Janjic GV, Jadranin MB, Avdalovic J, Rajkovic S, Zivkovic MD, Arsenijevic NN, Radosavljevic GD, Pantic J: Characterization, modes of interactions with DNA/BSA biomolecules and anti-tumor activity of newly synthesized dinuclear platinum(II) complexes with pyridazine bridging ligand. J Biol Inorg Chem. 2024 Feb;29(1):51-73. doi: 10.1007/s00775-023-02030-0. Epub  2023 Dec 15. [PubMed:38099936  ]