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Showing NP-Card for 1-amino-3-[(4-aminobutyl)amino]propan-2-ol (NP0303130)

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Record Information
Version2.0
Created at2022-09-10 17:12:56 UTC
Updated at2022-09-10 17:12:56 UTC
NP-MRD IDNP0303130
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-amino-3-[(4-aminobutyl)amino]propan-2-ol
Description2-Hydroxyspermidine belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. Based on a literature review very few articles have been published on 2-Hydroxyspermidine.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)


  Mrv1652309102219122D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)

     RDKit          3D

 30 29  0  0  0  0  0  0  0  0999 V2000
    4.6135   -0.5470    0.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -0.5941   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    0.1749   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7213   -0.2751   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425    0.5931   -0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    0.2343    0.1800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.1328   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145    0.8324    0.4128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8922    0.9821    1.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.5704    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.9145    0.6388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -0.4000    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5465   -0.1506    0.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.1857   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954   -1.6586   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.0885   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    1.2429   -0.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9524   -0.1137    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.3357   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087    1.6694   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.4352   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619    0.2601    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    1.0058   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3771    2.1586   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.5771    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.4838    1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.7187   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -1.2772    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434   -0.5996    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5457   -0.6825    0.0407 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  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  6
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
M  END
Download

3D SDF for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)


  Mrv1652309102219122D          

 11 10  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCNCC(O)CN

> <INCHI_IDENTIFIER>
InChI=1S/C7H19N3O/c8-3-1-2-4-10-6-7(11)5-9/h7,10-11H,1-6,8-9H2

> <INCHI_KEY>
HAKJMYNPWUJPQO-UHFFFAOYSA-N

> <FORMULA>
C7H19N3O

> <MOLECULAR_WEIGHT>
161.249

> <EXACT_MASS>
161.152812244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.266048132954953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-amino-3-[(4-aminobutyl)amino]propan-2-ol

> <JCHEM_LOGP>
-1.839858621

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.542352497172612

> <JCHEM_PKA_STRONGEST_BASIC>
10.38182798377281

> <JCHEM_POLAR_SURFACE_AREA>
84.3

> <JCHEM_REFRACTIVITY>
46.06549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-amino-3-[(4-aminobutyl)amino]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)

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PDB for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  N   UNK     0       4.263   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)
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SMILES for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)
NCCCCNCC(O)CN
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INCHI for NP0303130 (1-amino-3-[(4-aminobutyl)amino]propan-2-ol)
InChI=1S/C7H19N3O/c8-3-1-2-4-10-6-7(11)5-9/h7,10-11H,1-6,8-9H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H19N3O
Average Mass161.2490 Da
Monoisotopic Mass161.15281 Da
IUPAC Name1-amino-3-[(4-aminobutyl)amino]propan-2-ol
Traditional Name1-amino-3-[(4-aminobutyl)amino]propan-2-ol
CAS Registry NumberNot Available
SMILES
NCCCCNCC(O)CN
InChI Identifier
InChI=1S/C7H19N3O/c8-3-1-2-4-10-6-7(11)5-9/h7,10-11H,1-6,8-9H2
InChI KeyHAKJMYNPWUJPQO-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 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct Parent1,2-aminoalcohols  
Alternative Parents
Substituents
  • Secondary alcohol
    • 

  • 1,2-aminoalcohol
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Primary aliphatic amine
    • 

  • Alcohol
    • 

  • 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-1.8ChemAxon
pKa (Strongest Acidic)14.54ChemAxon
pKa (Strongest Basic)10.38ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity46.07 m³·mol⁻¹ChemAxon
Polarizability19.27 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 IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101196139  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]