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Showing NP-Card for 4,4'-Diaminodibutylamine (NP0047267)

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Record Information
Version2.0
Created at2022-03-17 20:37:21 UTC
Updated at2022-03-17 20:37:21 UTC
NP-MRD IDNP0047267
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,4'-Diaminodibutylamine
Description4,4'-Diaminodibutylamine, also known as homospermidine or 1,6,11-triazaundecane, belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. 4,4'-Diaminodibutylamine is a very strong basic compound (based on its pKa). 4,4'-Diaminodibutylamine exists in all living organisms, ranging from bacteria to humans. Outside of the human body, 4,4'-Diaminodibutylamine has been detected, but not quantified in, cereals and cereal products and soy beans. This could make 4,4'-diaminodibutylamine a potential biomarker for the consumption of these foods. 4,4'-Diaminodibutylamine is found in Brasenia schreberi, Canavalia gladiata, Eupatorium cannabinum, Heliotropium angiospermum, Lyallia kerguelensis, Nicotiana alata, Periplaneta americana, Pisum sativum, Santalum album , Senecio vulgaris and Utricularia intermedia. A polyazaalkane comprising undecane with three aza groups placed at the 1-, 6- and 11-positions.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047267 (4,4'-Diaminodibutylamine)


  Mrv0541 05061305582D          

 11 10  0  0  0  0            999 V2000
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for NP0047267 (4,4'-Diaminodibutylamine)

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3D SDF for NP0047267 (4,4'-Diaminodibutylamine)

  Mrv0541 05061305582D          

 11 10  0  0  0  0            999 V2000
    7.4763   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2

> <INCHI_KEY>
UODZHRGDSPLRMD-UHFFFAOYSA-N

> <FORMULA>
C8H21N3

> <MOLECULAR_WEIGHT>
159.2724

> <EXACT_MASS>
159.173547687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.6475935319854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-aminobutyl)amine

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.6322012690000002

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.942919100488291

> <JCHEM_POLAR_SURFACE_AREA>
64.07

> <JCHEM_REFRACTIVITY>
49.61299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homospermidine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0047267 (4,4'-Diaminodibutylamine)
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PDB for NP0047267 (4,4'-Diaminodibutylamine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.956  -3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.622  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.289  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      16.623  -3.437   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       3.286  -3.437   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       9.955  -2.667   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    1    9                                                       
CONECT    6    2   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   11                                                       
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0047267 (4,4'-Diaminodibutylamine)
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SMILES for NP0047267 (4,4'-Diaminodibutylamine)
NCCCCNCCCCN
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INCHI for NP0047267 (4,4'-Diaminodibutylamine)
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
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Synonyms
ValueSource
1,6,11-TriazaundecaneChEBI
Bis(4-aminobutyl)amineChEBI
HomospermidineChEBI
N-(4-Aminobutyl)-1,4-butanediamineChEBI
1,9-Diamino-5-azanonaneHMDB
N-(4-Aminobutyl)-1,4-butanediamine, 9ciHMDB
N-(4-Aminobutyl)butane-1,4-diamineHMDB
Sym-homospermidineHMDB
Chemical FormulaC8H21N3
Average Mass159.2724 Da
Monoisotopic Mass159.17355 Da
IUPAC Namebis(4-aminobutyl)amine
Traditional Namehomospermidine
CAS Registry Number4427-76-3
SMILES
NCCCCNCCCCN
InChI Identifier
InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
InChI KeyUODZHRGDSPLRMD-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brasenia schreberiLOTUS Database
Canavalia gladiataLOTUS Database
Eupatorium cannabinumLOTUS Database
Glycine maxFooDB
Heliotropium angiospermumLOTUS Database
Lyallia kerguelensisLOTUS Database
Nicotiana alataLOTUS Database
Periplaneta americanaLOTUS Database
Pisum sativumLOTUS Database
Santalum albumPlant
Senecio vulgarisLOTUS Database
Utricularia intermediaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassAmines  
Direct ParentDialkylamines  
Alternative Parents
Substituents
  • Secondary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • 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-0.12ALOGPS
logP-0.63ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)10.94ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area64.07 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.61 m³·mol⁻¹ChemAxon
Polarizability20.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031506  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008097  
KNApSAcK IDNot Available
Chemspider ID360  
KEGG Compound IDC06366  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound368  
PDB IDNot Available
ChEBI ID16554  
Good Scents IDNot Available
References
General ReferencesNot Available