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

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:19:37 UTC
Update Date2021-09-26 22:56:57 UTC
HMDB IDHMDB0247321
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,4-Bis(3-aminopropyl)piperazine
Description1,4-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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

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


  Mrv1572004191604122D          

 14 14  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
Download

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

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


  Mrv1572004191604122D          

 14 14  0  0  0  0            999 V2000
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247321

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C10H24N4

> <MOLECULAR_WEIGHT>
200.33

> <EXACT_MASS>
200.200096789

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.775127051024583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.4367590946666666

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
10.47643063186795

> <JCHEM_POLAR_SURFACE_AREA>
58.52

> <JCHEM_REFRACTIVITY>
61.66860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-piperazinedipropanamine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

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

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

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

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
Download

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

NCCCN1CCN(CCCN)CC1
Download

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

InChI=1S/C10H24N4/c11-3-1-5-13-7-9-14(10-8-13)6-2-4-12/h1-12H2
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-Bis(3-aminopropyl)piperazineMeSH
Chemical FormulaC10H24N4
Average Molecular Weight200.33
Monoisotopic Molecular Weight200.200096789
IUPAC Name3-[4-(3-aminopropyl)piperazin-1-yl]propan-1-amine
Traditional Name1,4-piperazinedipropanamine
CAS Registry NumberNot 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 KeyXUSNPFGLKGCWGN-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazinanes
Sub ClassPiperazines
Direct ParentN-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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.67ALOGPS
logP-1.4ChemAxon
logS-0.66ALOGPS
pKa (Strongest Basic)10.48ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.52 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity61.67 m³·mol⁻¹ChemAxon
Polarizability24.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+143.68530932474
DeepCCS[M-H]-139.85830932474
DeepCCS[M-2H]-177.32130932474
DeepCCS[M+Na]+152.85930932474
AllCCS[M+H]+145.532859911
AllCCS[M+H-H2O]+141.932859911
AllCCS[M+NH4]+148.932859911
AllCCS[M+Na]+149.932859911
AllCCS[M-H]-151.132859911
AllCCS[M+Na-2H]-152.332859911
AllCCS[M+HCOO]-153.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.1248 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20226.84 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid261.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid247.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid73.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid175.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid60.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid267.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid226.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1307.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid515.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid44.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid468.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid180.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1227.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA979.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water415.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,4-Bis(3-aminopropyl)piperazineNCCCN1CCN(CCCN)CC12028.7Standard polar33892256
1,4-Bis(3-aminopropyl)piperazineNCCCN1CCN(CCCN)CC11727.6Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazineNCCCN1CCN(CCCN)CC11661.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,4-Bis(3-aminopropyl)piperazine,1TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN)CC11956.6Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,1TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN)CC11967.1Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,1TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN)CC13337.6Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C)CC12125.7Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C)CC12142.3Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C)CC12999.5Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #2C[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C2127.3Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #2C[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C2230.1Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TMS,isomer #2C[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C3332.6Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,3TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC12278.4Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,3TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC12393.2Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,3TMS,isomer #1C[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC12786.0Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,4TMS,isomer #1C[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C2493.0Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,4TMS,isomer #1C[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C2601.7Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,4TMS,isomer #1C[Si](C)(C)N(CCCN1CCN(CCCN([Si](C)(C)C)[Si](C)(C)C)CC1)[Si](C)(C)C2619.2Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN)CC12178.4Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN)CC12217.4Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN)CC13427.5Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C(C)(C)C)CC12571.9Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C(C)(C)C)CC12600.2Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN[Si](C)(C)C(C)(C)C)CC12964.9Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C(C)(C)C2524.5Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C(C)(C)C2631.4Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(CCCN1CCN(CCCN)CC1)[Si](C)(C)C(C)(C)C3274.1Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12933.2Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12993.9Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCN1CCN(CCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC12900.5Standard polar33892256
1,4-Bis(3-aminopropyl)piperazine,4TBDMS,isomer #1CC(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)C3284.4Semi standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,4TBDMS,isomer #1CC(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)C3302.2Standard non polar33892256
1,4-Bis(3-aminopropyl)piperazine,4TBDMS,isomer #1CC(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)C2848.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9500000000-37a446eaf332618b48992021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 10V, Positive-QTOFsplash10-0ue9-1890000000-cfe43d32e6b6e63bf0f62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Positive-QTOFsplash10-0fsi-3920000000-1cc114337a687be364082016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Positive-QTOFsplash10-0a4l-9300000000-a4270647ebc634ee39a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 10V, Negative-QTOFsplash10-0002-0900000000-e5bd2eb473060d179c5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Negative-QTOFsplash10-0002-1900000000-4be4a0f8e540947016692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Negative-QTOFsplash10-0006-9500000000-919a185452b439d550b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 10V, Positive-QTOFsplash10-0udi-0090000000-58cfc73286370c376b022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Positive-QTOFsplash10-00lr-0900000000-b74d292f9e781707f3c12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Positive-QTOFsplash10-0fba-5900000000-dade1c42d53aa9ee66222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 10V, Negative-QTOFsplash10-0002-0900000000-0ac7d224888b631c727a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 20V, Negative-QTOFsplash10-0002-0900000000-9de928ce9cdbfe640e1e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,4-Bis(3-aminopropyl)piperazine 40V, Negative-QTOFsplash10-000l-9400000000-9af4f965a36eeec351a72021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID73658
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81629
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]