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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:19:37 UTC

Update Date

2021-09-26 22:56:57 UTC

HMDB ID

HMDB0247321

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,4-Bis(3-aminopropyl)piperazine

Description

1,4-Bis(3-aminopropyl)piperazine belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. Based on a literature review very few articles have been published on 1,4-Bis(3-aminopropyl)piperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-bis(3-aminopropyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Bis(3-aminopropyl)piperazine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0247321
     RDKit          3D
1,4-Bis(3-aminopropyl)piperazine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.0208   -0.8784    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -0.0415   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.0695   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.5953    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -0.2520   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.3610   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -0.1009   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.3232   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.2459   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.3000    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.3214    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4542   -0.0143   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.0609    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.9514    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -0.5164    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -0.9347    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.3736   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -0.7071   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    1.6426    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.7730   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0645    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.4775    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    1.4658   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.0201   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.1715   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.4642   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -0.0724   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -1.3544   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    1.3998    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.1183    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.4152    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.0897    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051    0.9894   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.5833   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.8738    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5792    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.8743    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.2860    1.5444 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
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 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
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HMDB0247321
     RDKit          3D
1,4-Bis(3-aminopropyl)piperazine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.0208   -0.8784    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -0.0415   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.0695   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.5953    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -0.2520   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.3610   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -0.1009   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.3232   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.2459   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.3000    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.3214    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4542   -0.0143   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.0609    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.9514    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -0.5164    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -0.9347    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.3736   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -0.7071   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    1.6426    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.7730   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0645    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.4775    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    1.4658   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.0201   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.1715   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.4642   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -0.0724   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -1.3544   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    1.3998    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.1183    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.4152    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.0897    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051    0.9894   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.5833   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.8738    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5792    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.8743    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.2860    1.5444 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
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 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
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      -1.334   6.930   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   11                                                       
CONECT    4    2   12                                                       
CONECT    5    1   13                                                       
CONECT    6    2   14                                                       
CONECT    7    9   13                                                       
CONECT    8   10   13                                                       
CONECT    9    7   14                                                       
CONECT   10    8   14                                                       
CONECT   11    3                                                            
CONECT   12    4                                                            
CONECT   13    5    7    8                                                  
CONECT   14    6    9   10                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0247321
HETATM    1  N1  UNL     1       5.021  -0.878   0.362  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.497  -0.042  -0.692  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.617   1.069  -0.224  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.387   0.595   0.517  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.554  -0.252  -0.262  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.882   0.361  -1.370  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.582  -0.101  -1.416  1.00  0.00           C  
HETATM    8  N3  UNL     1      -1.272   0.323  -0.202  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.593  -0.246  -0.161  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.378   0.300   0.973  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.784  -0.321   0.993  1.00  0.00           C  
HETATM   12  N4  UNL     1      -5.454  -0.014  -0.233  1.00  0.00           N  
HETATM   13  C9  UNL     1      -0.530  -0.061   0.965  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.624  -0.951   0.589  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.973  -0.516   0.659  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.436  -0.935   1.199  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.375   0.374  -1.254  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.991  -0.707  -1.436  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.219   1.643   0.539  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.414   1.773  -1.032  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.702   0.065   1.431  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.781   1.478   0.871  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.847   1.466  -1.322  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.338  -0.020  -2.306  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.676  -1.171  -1.600  1.00  0.00           H  
HETATM   26  H12 UNL     1      -1.044   0.464  -2.256  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.106  -0.072  -1.138  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.525  -1.354  -0.058  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.502   1.400   0.805  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.927   0.118   1.936  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.714  -1.415   1.141  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.377   0.090   1.835  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.305   0.989  -0.471  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.065  -0.583  -1.015  1.00  0.00           H  
HETATM   35  H21 UNL     1      -0.093   0.874   1.380  1.00  0.00           H  
HETATM   36  H22 UNL     1      -1.146  -0.579   1.734  1.00  0.00           H  
HETATM   37  H23 UNL     1       0.288  -1.874   0.037  1.00  0.00           H  
HETATM   38  H24 UNL     1       1.128  -1.286   1.544  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   14
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   13
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   12   31   32
CONECT   12   33   34
CONECT   13   14   35   36
CONECT   14   37   38
END

HMDB0247321
     RDKit          3D
1,4-Bis(3-aminopropyl)piperazine
 38 38  0  0  0  0  0  0  0  0999 V2000
    5.0208   -0.8784    0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -0.0415   -0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.0695   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3872    0.5953    0.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -0.2520   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825    0.3610   -1.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -0.1009   -1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724    0.3232   -0.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.2459   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    0.3000    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -0.3214    0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4542   -0.0143   -0.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296   -0.0609    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.9514    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733   -0.5164    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4365   -0.9347    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746    0.3736   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9907   -0.7071   -1.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    1.6426    0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    1.7730   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0645    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.4775    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    1.4658   -1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381   -0.0201   -2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -1.1715   -1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441    0.4642   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057   -0.0724   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -1.3544   -0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017    1.3998    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266    0.1183    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7137   -1.4152    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3766    0.0897    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3051    0.9894   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.5833   -1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    0.8738    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5792    1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.8743    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.2860    1.5444 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
 11 12  1  0
  8 13  1  0
 13 14  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 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
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4-Bis(3-aminopropyl)piperazine	MeSH

Chemical Formula

C₁₀H₂₄N₄

Average Molecular Weight

200.33

Monoisotopic Molecular Weight

200.200096789

IUPAC Name

3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine

Traditional Name

1,4-piperazinedipropanamine

CAS Registry Number

Not Available

SMILES

NCCCN1CCN(CCCN)CC1

InChI Identifier

InChI=1S/C10H24N4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12/h1-12H2

InChI Key

XUSNPFGLKGCWGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-alkylpiperazines

Alternative Parents

Substituents

N-alkylpiperazine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.67	ALOGPS
logP	-1.4	ChemAxon
logS	-0.66	ALOGPS
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	61.67 m³·mol⁻¹	ChemAxon
Polarizability	24.78 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	143.685	30932474
DeepCCS	[M-H]-	139.858	30932474
DeepCCS	[M-2H]-	177.321	30932474
DeepCCS	[M+Na]+	152.859	30932474
AllCCS	[M+H]+	145.5	32859911
AllCCS	[M+H-H2O]+	141.9	32859911
AllCCS	[M+NH4]+	148.9	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	151.1	32859911
AllCCS	[M+Na-2H]-	152.3	32859911
AllCCS	[M+HCOO]-	153.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,4-Bis(3-aminopropyl)piperazine	NCCCN1CCN(CCCN)CC1	2028.7	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine	NCCCN1CCN(CCCN)CC1	1727.6	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine	NCCCN1CCN(CCCN)CC1	1661.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,4-Bis(3-aminopropyl)piperazine,1TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN)CC1	1956.6	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,1TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN)CC1	1967.1	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,1TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN)CC1	3337.6	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C)CC1	2125.7	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C)CC1	2142.3	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C)CC1	2999.5	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #2	C[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C	2127.3	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #2	C[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C	2230.1	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #2	C[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C	3332.6	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,3TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1	2278.4	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,3TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1	2393.2	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,3TMS,isomer #1	C[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1	2786.0	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,4TMS,isomer #1	C[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C	2493.0	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,4TMS,isomer #1	C[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C	2601.7	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,4TMS,isomer #1	C[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C	2619.2	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN)CC1	2178.4	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN)CC1	2217.4	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN)CC1	3427.5	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C(C)(C)C)CC1	2571.9	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C(C)(C)C)CC1	2600.2	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C(C)(C)C)CC1	2964.9	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C(C)(C)C	2524.5	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C(C)(C)C	2631.4	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C(C)(C)C	3274.1	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2933.2	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2993.9	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2900.5	Standard polar	33892256
1,4-Bis(3-aminopropyl)piperazine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	3284.4	Semi standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	3302.2	Standard non polar	33892256
1,4-Bis(3-aminopropyl)piperazine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1)[Si](C)(C)C(C)(C)C	2848.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9500000000-37a446eaf332618b4899	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 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 - 1,4-Bis(3-aminopropyl)piperazine 10V, Positive-QTOF	splash10-0ue9-1890000000-cfe43d32e6b6e63bf0f6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Positive-QTOF	splash10-0fsi-3920000000-1cc114337a687be36408	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Positive-QTOF	splash10-0a4l-9300000000-a4270647ebc634ee39a6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 10V, Negative-QTOF	splash10-0002-0900000000-e5bd2eb473060d179c5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Negative-QTOF	splash10-0002-1900000000-4be4a0f8e54094701669	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Negative-QTOF	splash10-0006-9500000000-919a185452b439d550b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 10V, Positive-QTOF	splash10-0udi-0090000000-58cfc73286370c376b02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Positive-QTOF	splash10-00lr-0900000000-b74d292f9e781707f3c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Positive-QTOF	splash10-0fba-5900000000-dade1c42d53aa9ee6622	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 10V, Negative-QTOF	splash10-0002-0900000000-0ac7d224888b631c727a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Negative-QTOF	splash10-0002-0900000000-9de928ce9cdbfe640e1e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Negative-QTOF	splash10-000l-9400000000-9af4f965a36eeec351a7	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

73658

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81629

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,4-Bis(3-aminopropyl)piperazine (HMDB0247321)

MOL for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

3D MOL for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

3D SDF for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

3D-SDF for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

PDB for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

3D PDB for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

SMILES for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

INCHI for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

Structure for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

3D Structure for HMDB0247321 (1,4-Bis(3-aminopropyl)piperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra