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Showing NP-Card for 1-(3-Aminopropyl)-4-aminobutanal (NP0091937)

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Record Information
Version2.0
Created at2022-05-11 18:52:33 UTC
Updated at2022-05-11 18:52:33 UTC
NP-MRD IDNP0091937
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(3-Aminopropyl)-4-aminobutanal
Description1-(3-Aminopropyl)-4-aminobutanal, also known as 4-(3-aminopropylamino)butyraldehyde or N-(4-aminobutyl)-3-aminopropanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 1-(3-Aminopropyl)-4-aminobutanal is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)


  Mrv0541 02241203472D          

 10  9  0  0  0  0            999 V2000
   10.5194   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -9.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069  -11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819   -9.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1694   -7.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
Download

3D MOL for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)

     RDKit          3D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.7001   -0.3219   -0.1964 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -0.7046    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714    0.3833   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689   -0.0409    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.0443   -0.0101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.9560    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.0084   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373    0.1186    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4792   -0.7926   -0.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659   -1.9005   -0.0861 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -1.1699   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    0.0192    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -1.5923   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -0.9814    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    0.6880   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.2954    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513   -0.2352    1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -0.9760   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    1.8212   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7073    1.9843    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3312    0.7051    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    0.1202   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -1.0555   -0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8621    1.1898    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015   -0.0760    1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0397   -0.4701   -1.4055 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
  9 10  2  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
M  END
Download

3D SDF for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)


  Mrv0541 02241203472D          

 10  9  0  0  0  0            999 V2000
   10.5194   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9319   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0444  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2194  -10.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -9.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569   -9.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -8.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069  -11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2819   -9.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1694   -7.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0091937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCNCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2

> <INCHI_KEY>
JNZUMEMWAPJNLC-UHFFFAOYSA-N

> <FORMULA>
C7H16N2O

> <MOLECULAR_WEIGHT>
144.2147

> <EXACT_MASS>
144.126263144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.385009941513673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3-aminopropyl)amino]butanal

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-1.0848615440000005

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.791373889502061

> <JCHEM_PKA_STRONGEST_BASIC>
10.54549480143788

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
42.12219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-aminopropyl)amino]butanal

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)

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PDB for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      19.636 -16.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.406 -15.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.016 -19.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.476 -19.635   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.096 -16.968   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.786 -18.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.946 -15.634   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      12.706 -20.969   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      17.326 -18.302   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      22.716 -14.301   0.000  0.00  0.00           O+0
CONECT    1    5    2                                                       
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    1    9                                                       
CONECT    6    3    9                                                       
CONECT    7    2   10                                                       
CONECT    8    4                                                            
CONECT    9    5    6                                                       
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)
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SMILES for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)
NCCCNCCCC=O
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INCHI for NP0091937 (1-(3-Aminopropyl)-4-aminobutanal)
InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2
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View in JSmol
Synonyms
ValueSource
4-(3-Aminopropylamino)butyraldehydeChEBI
4-[(3-Aminopropyl)amino]butanalHMDB
ABAPHMDB
N-(3-Aminopropyl)-4-aminobutanalHMDB
N-(3-Oxopropyl)-1,4-butanediamineHMDB
N-(3-Oxopropyl)-1,4-diaminobutaneHMDB
N-(4-Aminobutyl)-3-aminopropanalHMDB
N-(4-Aminobutyl)-aminopropanalHMDB
Spermidine monoaldehyde 1HMDB
Chemical FormulaC7H16N2O
Average Mass144.2147 Da
Monoisotopic Mass144.12626 Da
IUPAC Name4-[(3-aminopropyl)amino]butanal
Traditional Name4-[(3-aminopropyl)amino]butanal
CAS Registry NumberNot Available
SMILES
NCCCNCCCC=O
InChI Identifier
InChI=1S/C7H16N2O/c8-4-3-6-9-5-1-2-7-10/h7,9H,1-6,8H2
InChI KeyJNZUMEMWAPJNLC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-hydrogen aldehydes  
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • 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-0.22ALOGPS
logP-1.1ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)14.79ChemAxon
pKa (Strongest Basic)10.55ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area55.12 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity42.12 m³·mol⁻¹ChemAxon
Polarizability17.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012135  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB028797  
KNApSAcK IDNot Available
Chemspider ID14496796  
KEGG Compound IDNot Available
BioCyc IDCPD-6121  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19913541  
PDB IDNot Available
ChEBI ID51824  
Good Scents IDNot Available
References
General ReferencesNot Available