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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:43:44 UTC

Update Date

2023-02-21 17:20:42 UTC

HMDB ID

HMDB0031506

Secondary Accession Numbers

HMDB31506

Metabolite Identification

Common Name

4,4'-Diaminodibutylamine

Description

4,4'-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 exists in all living organisms, ranging from bacteria to humans. 4,4'-Diaminodibutylamine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and soy beans (Glycine max). This could make 4,4'-diaminodibutylamine a potential biomarker for the consumption of these foods. 4,4'-Diaminodibutylamine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4,4'-Diaminodibutylamine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 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  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  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 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  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  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

COMPND    HMDB0031506
HETATM    1  N1  UNL     1       4.291   0.718  -0.782  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.848  -0.629  -0.516  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.148  -0.656   0.834  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.956   0.272   0.821  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.945  -0.111  -0.211  1.00  0.00           C  
HETATM    6  N2  UNL     1      -0.197   0.737  -0.255  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.080   0.695   0.855  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.849  -0.570   1.034  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.735  -0.910  -0.141  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.751   0.180  -0.390  1.00  0.00           C  
HETATM   11  N3  UNL     1      -4.626   0.448   0.657  1.00  0.00           N  
HETATM   12  H1  UNL     1       3.462   1.285  -1.063  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.662   1.166   0.106  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.192  -0.996  -1.330  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.719  -1.325  -0.511  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.727  -1.698   0.968  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.848  -0.428   1.647  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.331   1.317   0.662  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.523   0.201   1.864  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.720  -1.183  -0.113  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.445   0.012  -1.217  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.107   1.710  -0.469  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.564   0.901   1.829  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.808   1.547   0.728  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.136  -1.379   1.254  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.550  -0.399   1.902  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.283  -1.860   0.124  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.157  -1.155  -1.049  1.00  0.00           H  
HETATM   29  H18 UNL     1      -4.347  -0.094  -1.306  1.00  0.00           H  
HETATM   30  H19 UNL     1      -3.193   1.101  -0.700  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.910  -0.307   1.285  1.00  0.00           H  
HETATM   32  H21 UNL     1      -4.736   1.411   0.987  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32
END

HMDB0031506
     RDKit          3D
4,4'-Diaminodibutylamine
 32 31  0  0  0  0  0  0  0  0999 V2000
    4.2912    0.7182   -0.7820 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.6287   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.6564    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    0.2719    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -0.1112   -0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1974    0.7369   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    0.6949    0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8490   -0.5699    1.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9103   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7515    0.1796   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6256    0.4481    0.6571 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.2848   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    1.1659    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9960   -1.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187   -1.3246   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270   -1.6978    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8476   -0.4280    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3312    1.3172    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2006    1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197   -1.1832   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    0.0122   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072    1.7103   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.9012    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    1.5468    0.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3789    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -0.3988    1.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830   -1.8605    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -1.1547   -1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3472   -0.0936   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928    1.1008   -0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -0.3074    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.4106    0.9869 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  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  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,6,11-Triazaundecane	ChEBI
Bis(4-aminobutyl)amine	ChEBI
Homospermidine	ChEBI
N-(4-Aminobutyl)-1,4-butanediamine	ChEBI
1,9-diamino-5-Azanonane	HMDB
N-(4-Aminobutyl)-1,4-butanediamine, 9ci	HMDB
N-(4-Aminobutyl)butane-1,4-diamine	HMDB
Sym-homospermidine	HMDB

Chemical Formula

C₈H₂₁N₃

Average Molecular Weight

159.2724

Monoisotopic Molecular Weight

159.173547687

IUPAC Name

bis(4-aminobutyl)amine

Traditional Name

homospermidine

CAS Registry Number

4427-76-3

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

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.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

triamine (CHEBI:16554 )
polyazaalkane (CHEBI:16554 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031506)
Cytoplasm (HMDB: HMDB0031506)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031506)

Source

Endogenous

Endogenous (HMDB: HMDB0031506)

Plant

Poaceae (HMDB: HMDB0031506)
Glycine Max (HMDB: HMDB0031506)

Exogenous

Food

Food (HMDB: HMDB0031506)

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Exogenous (HMDB: HMDB0031506)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	977400 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-0.63	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Basic)	10.94	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	64.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.61 m³·mol⁻¹	ChemAxon
Polarizability	20.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	136.733	31661259
DarkChem	[M-H]-	133.092	31661259
DeepCCS	[M+H]+	139.102	30932474
DeepCCS	[M-H]-	136.444	30932474
DeepCCS	[M-2H]-	172.813	30932474
DeepCCS	[M+Na]+	147.985	30932474
AllCCS	[M+H]+	135.6	32859911
AllCCS	[M+H-H2O]+	131.9	32859911
AllCCS	[M+NH4]+	139.0	32859911
AllCCS	[M+Na]+	140.0	32859911
AllCCS	[M-H]-	139.5	32859911
AllCCS	[M+Na-2H]-	141.5	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4'-Diaminodibutylamine	NCCCCNCCCCN	2143.9	Standard polar	33892256
4,4'-Diaminodibutylamine	NCCCCNCCCCN	1508.9	Standard non polar	33892256
4,4'-Diaminodibutylamine	NCCCCNCCCCN	1413.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4'-Diaminodibutylamine,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCN	1729.2	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,1TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCN	1750.1	Standard non polar	33892256
4,4'-Diaminodibutylamine,1TMS,isomer #2	C[Si](C)(C)N(CCCCN)CCCCN	1653.2	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,1TMS,isomer #2	C[Si](C)(C)N(CCCCN)CCCCN	1694.1	Standard non polar	33892256
4,4'-Diaminodibutylamine,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C	1896.9	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,2TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C	2023.7	Standard non polar	33892256
4,4'-Diaminodibutylamine,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C	1941.0	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,2TMS,isomer #2	C[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C	1971.8	Standard non polar	33892256
4,4'-Diaminodibutylamine,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C	1827.8	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,2TMS,isomer #3	C[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C	1910.6	Standard non polar	33892256
4,4'-Diaminodibutylamine,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2075.6	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,3TMS,isomer #1	C[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C	2182.1	Standard non polar	33892256
4,4'-Diaminodibutylamine,3TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	1918.7	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,3TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C)[Si](C)(C)C	2136.9	Standard non polar	33892256
4,4'-Diaminodibutylamine,3TMS,isomer #3	C[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C	2046.0	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,3TMS,isomer #3	C[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C)[Si](C)(C)C	2130.0	Standard non polar	33892256
4,4'-Diaminodibutylamine,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2284.4	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,4TMS,isomer #1	C[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2331.5	Standard non polar	33892256
4,4'-Diaminodibutylamine,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2140.1	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,4TMS,isomer #2	C[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2300.1	Standard non polar	33892256
4,4'-Diaminodibutylamine,5TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	2387.9	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,5TMS,isomer #1	C[Si](C)(C)N(CCCCN([Si](C)(C)C)[Si](C)(C)C)CCCCN([Si](C)(C)C)[Si](C)(C)C	2430.9	Standard non polar	33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCN	1940.9	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCN	1935.2	Standard non polar	33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN	1908.9	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN	1885.9	Standard non polar	33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C(C)(C)C	2344.1	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCN[Si](C)(C)C(C)(C)C	2373.8	Standard non polar	33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C(C)(C)C	2362.4	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN)[Si](C)(C)C(C)(C)C	2347.6	Standard non polar	33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C(C)(C)C	2312.5	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN)[Si](C)(C)C(C)(C)C	2321.3	Standard non polar	33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2753.4	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2710.4	Standard non polar	33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2656.6	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2672.8	Standard non polar	33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2709.6	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCCN)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2650.3	Standard non polar	33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.3	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCNCCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.4	Standard non polar	33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.9	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCN(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2945.6	Standard non polar	33892256
4,4'-Diaminodibutylamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3405.7	Semi standard non polar	33892256
4,4'-Diaminodibutylamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3170.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Diaminodibutylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-9500000000-01f89febc991aec3cea8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Diaminodibutylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Positive-QTOF	splash10-03dl-1900000000-cbef6ecbee5f9d1e8c7c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Positive-QTOF	splash10-074l-9800000000-159f283a17cf14c8fa3f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Positive-QTOF	splash10-0abc-9000000000-ad305ccb83d89014abf2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Negative-QTOF	splash10-0a4i-0900000000-242a52a06096c6c1a406	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Negative-QTOF	splash10-0a4i-2900000000-1e64342b9b722878b473	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Negative-QTOF	splash10-000l-9100000000-758209dd2e40575fd702	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Positive-QTOF	splash10-03di-1900000000-1cb962353671185a89c8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Positive-QTOF	splash10-0ab9-9100000000-5338a6ece7551712acd6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Positive-QTOF	splash10-05fr-9000000000-65fa864d0192c1ddbc5d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 10V, Negative-QTOF	splash10-0a4i-0900000000-906372c86eba039a1a11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 20V, Negative-QTOF	splash10-0a4i-0900000000-906372c86eba039a1a11	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Diaminodibutylamine 40V, Negative-QTOF	splash10-052f-9400000000-8b259dcf3b9cf15acde4	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

368

PDB ID

Not Available

ChEBI ID

16554

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1826971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4,4'-Diaminodibutylamine (HMDB0031506)

MOL for HMDB0031506 (4,4'-Diaminodibutylamine)

3D MOL for HMDB0031506 (4,4'-Diaminodibutylamine)

3D SDF for HMDB0031506 (4,4'-Diaminodibutylamine)

3D-SDF for HMDB0031506 (4,4'-Diaminodibutylamine)

PDB for HMDB0031506 (4,4'-Diaminodibutylamine)

3D PDB for HMDB0031506 (4,4'-Diaminodibutylamine)

SMILES for HMDB0031506 (4,4'-Diaminodibutylamine)

INCHI for HMDB0031506 (4,4'-Diaminodibutylamine)

Structure for HMDB0031506 (4,4'-Diaminodibutylamine)

3D Structure for HMDB0031506 (4,4'-Diaminodibutylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra