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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:42:13 UTC

Update Date

2021-09-26 22:55:55 UTC

HMDB ID

HMDB0246685

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N,N'-Bis(2-aminoethyl)-1,3-propanediamine

Description

N,N'-Bis(2-aminoethyl)-1,3-propanediamine, also known as 2,3,2-tet or 1,4,8,11-tetraazaundecane, 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. Based on a literature review a small amount of articles have been published on N,N'-Bis(2-aminoethyl)-1,3-propanediamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n'-bis(2-aminoethyl)-1,3-propanediamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N'-Bis(2-aminoethyl)-1,3-propanediamine 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

HMDB0246685
     RDKit          3D
N,N'-Bis(2-aminoethyl)-1,3-propanediamine
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.2300    1.8882    0.9900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.3877    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.0498   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.7512   -0.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -1.3766   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -0.5255   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.4093    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -0.5961    0.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.0233   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.8311   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -0.0418    0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    2.9119    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    1.5825    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.4584    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    2.1262   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -0.5368    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    0.1868   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -0.8501   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.1295    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -2.0465   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.1364    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.0052   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -2.1784   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -1.9125    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.0419    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.6617   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.7508   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    1.2673   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    1.6465    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107    0.2624    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -0.2784    0.0877 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
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
M  END

HMDB0246685
     RDKit          3D
N,N'-Bis(2-aminoethyl)-1,3-propanediamine
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.2300    1.8882    0.9900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.3877    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.0498   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.7512   -0.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -1.3766   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -0.5255   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.4093    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -0.5961    0.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.0233   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.8311   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -0.0418    0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    2.9119    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    1.5825    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.4584    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    2.1262   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -0.5368    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    0.1868   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -0.8501   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.1295    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -2.0465   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.1364    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.0052   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -2.1784   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -1.9125    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.0419    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.6617   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.7508   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    1.2673   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    1.6465    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107    0.2624    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -0.2784    0.0877 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
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
M  END

COMPND    HMDB0246685
HETATM    1  N1  UNL     1       4.230   1.888   0.990  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.031   1.388   0.265  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.401   0.050  -0.218  1.00  0.00           C  
HETATM    4  N2  UNL     1       2.568  -0.751  -0.953  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.413  -1.377  -0.517  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.210  -0.526  -0.203  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.959  -1.409   0.260  1.00  0.00           C  
HETATM    8  N3  UNL     1      -2.097  -0.596   0.542  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.729   0.023  -0.582  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.909   0.831  -0.045  1.00  0.00           C  
HETATM   11  N4  UNL     1      -4.832  -0.042   0.639  1.00  0.00           N  
HETATM   12  H1  UNL     1       4.224   2.912   1.026  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.110   1.583   0.489  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.239   1.458   1.033  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.848   2.126  -0.530  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.778  -0.537   0.686  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.376   0.187  -0.793  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.760  -0.850  -1.979  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.602  -2.130   0.285  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.062  -2.047  -1.368  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.391   0.136   0.658  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.161   0.005  -1.092  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.191  -2.178  -0.474  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.661  -1.913   1.213  1.00  0.00           H  
HETATM   25  H14 UNL     1      -2.815  -1.042   1.138  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.071   0.662  -1.203  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.134  -0.751  -1.270  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.450   1.267  -0.929  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.568   1.647   0.610  1.00  0.00           H  
HETATM   30  H19 UNL     1      -5.011   0.262   1.611  1.00  0.00           H  
HETATM   31  H20 UNL     1      -5.656  -0.278   0.088  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   30   31
END

HMDB0246685
     RDKit          3D
N,N'-Bis(2-aminoethyl)-1,3-propanediamine
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.2300    1.8882    0.9900 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.3877    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012    0.0498   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684   -0.7512   -0.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -1.3766   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -0.5255   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -1.4093    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975   -0.5961    0.5415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288    0.0233   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    0.8311   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8322   -0.0418    0.6392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    2.9119    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    1.5825    0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395    1.4584    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8481    2.1262   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777   -0.5368    0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    0.1868   -0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -0.8501   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -2.1295    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0615   -2.0465   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.1364    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612    0.0052   -1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906   -2.1784   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -1.9125    1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154   -1.0419    1.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.6617   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -0.7508   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4503    1.2673   -0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5678    1.6465    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0107    0.2624    1.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -0.2784    0.0877 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
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,4,8,11-Tetraazaundecane	ChEBI
1,4,8,11-Tetrazaundecane	ChEBI
1,9-Diamino-3,7-diazanonane	ChEBI
2,3,2-Tet	ChEBI
3,7-Diazanonane-1,9-diamine	ChEBI
Ethylenetrimethyleneethylenetetramine	ChEBI
2,3,2-Tetramine	HMDB
2,3,2-Tetramine tetrachloride	HMDB
HCL OF 2,3,2-Tetramine	HMDB
Tetra-HCL OF 2,3,2-tetramine	HMDB

Chemical Formula

C₇H₂₀N₄

Average Molecular Weight

160.265

Monoisotopic Molecular Weight

160.16879666

IUPAC Name

(2-aminoethyl)({3-[(2-aminoethyl)amino]propyl})amine

Traditional Name

1,4,8,11-tetraazaundecane

CAS Registry Number

Not Available

SMILES

NCCNCCCNCCN

InChI Identifier

InChI=1S/C7H20N4/c8-2-6-10-4-1-5-11-7-3-9/h10-11H,1-9H2

InChI Key

UWMHHZFHBCYGCV-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

tetraamine (CHEBI:30348 )
polyazaalkane (CHEBI:30348 )

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	-1.6	ALOGPS
logP	-2.1	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	76.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	48.18 m³·mol⁻¹	ChemAxon
Polarizability	20.33 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
DeepCCS	[M+H]+	135.777	30932474
DeepCCS	[M-H]-	132.929	30932474
DeepCCS	[M-2H]-	169.518	30932474
DeepCCS	[M+Na]+	144.659	30932474
AllCCS	[M+H]+	135.4	32859911
AllCCS	[M+H-H2O]+	131.8	32859911
AllCCS	[M+NH4]+	138.9	32859911
AllCCS	[M+Na]+	139.9	32859911
AllCCS	[M-H]-	139.2	32859911
AllCCS	[M+Na-2H]-	141.3	32859911
AllCCS	[M+HCOO]-	143.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Bis(2-aminoethyl)-1,3-propanediamine	NCCNCCCNCCN	2344.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine	NCCNCCCNCCN	1569.7	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine	NCCNCCCNCCN	1443.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN	1885.2	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN	1664.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN	3125.4	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)CCCNCCN	1798.2	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)CCCNCCN	1650.1	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TMS,isomer #2	C[Si](C)(C)N(CCN)CCCNCCN	3317.9	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN[Si](C)(C)C	2011.2	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN[Si](C)(C)C	1884.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN[Si](C)(C)C	2542.0	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #2	C[Si](C)(C)N(CCNCCCNCCN)[Si](C)(C)C	2016.3	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #2	C[Si](C)(C)N(CCNCCCNCCN)[Si](C)(C)C	1965.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #2	C[Si](C)(C)N(CCNCCCNCCN)[Si](C)(C)C	2990.0	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #3	C[Si](C)(C)NCCN(CCCNCCN)[Si](C)(C)C	1903.8	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #3	C[Si](C)(C)NCCN(CCCNCCN)[Si](C)(C)C	1878.9	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #3	C[Si](C)(C)NCCN(CCCNCCN)[Si](C)(C)C	2933.4	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #4	C[Si](C)(C)NCCNCCCN(CCN)[Si](C)(C)C	1865.8	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #4	C[Si](C)(C)NCCNCCCN(CCN)[Si](C)(C)C	1926.7	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #4	C[Si](C)(C)NCCNCCCN(CCN)[Si](C)(C)C	2773.6	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #5	C[Si](C)(C)N(CCN)CCCN(CCN)[Si](C)(C)C	1833.2	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #5	C[Si](C)(C)N(CCN)CCCN(CCN)[Si](C)(C)C	1888.7	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TMS,isomer #5	C[Si](C)(C)N(CCN)CCCN(CCN)[Si](C)(C)C	3111.7	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN([Si](C)(C)C)[Si](C)(C)C	2095.9	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN([Si](C)(C)C)[Si](C)(C)C	2155.1	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #1	C[Si](C)(C)NCCNCCCNCCN([Si](C)(C)C)[Si](C)(C)C	2313.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #2	C[Si](C)(C)NCCNCCCN(CCN[Si](C)(C)C)[Si](C)(C)C	1973.2	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #2	C[Si](C)(C)NCCNCCCN(CCN[Si](C)(C)C)[Si](C)(C)C	2123.9	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #2	C[Si](C)(C)NCCNCCCN(CCN[Si](C)(C)C)[Si](C)(C)C	2321.9	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #3	C[Si](C)(C)N(CCCNCCN)CCN([Si](C)(C)C)[Si](C)(C)C	2079.6	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #3	C[Si](C)(C)N(CCCNCCN)CCN([Si](C)(C)C)[Si](C)(C)C	2126.6	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #3	C[Si](C)(C)N(CCCNCCN)CCN([Si](C)(C)C)[Si](C)(C)C	2750.5	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #4	C[Si](C)(C)N(CCN)CCCNCCN([Si](C)(C)C)[Si](C)(C)C	2013.3	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #4	C[Si](C)(C)N(CCN)CCCNCCN([Si](C)(C)C)[Si](C)(C)C	2188.6	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #4	C[Si](C)(C)N(CCN)CCCNCCN([Si](C)(C)C)[Si](C)(C)C	2633.6	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #5	C[Si](C)(C)NCCN(CCCN(CCN)[Si](C)(C)C)[Si](C)(C)C	1972.7	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #5	C[Si](C)(C)NCCN(CCCN(CCN)[Si](C)(C)C)[Si](C)(C)C	2122.5	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TMS,isomer #5	C[Si](C)(C)NCCN(CCCN(CCN)[Si](C)(C)C)[Si](C)(C)C	2622.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #1	C[Si](C)(C)N(CCNCCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2239.4	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #1	C[Si](C)(C)N(CCNCCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2401.6	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #1	C[Si](C)(C)N(CCNCCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2183.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #2	C[Si](C)(C)NCCN(CCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2133.4	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #2	C[Si](C)(C)NCCN(CCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2355.5	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #2	C[Si](C)(C)NCCN(CCCNCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2213.1	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #3	C[Si](C)(C)NCCNCCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2149.7	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #3	C[Si](C)(C)NCCNCCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2292.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #3	C[Si](C)(C)NCCNCCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2213.9	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #4	C[Si](C)(C)NCCN(CCCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2071.4	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #4	C[Si](C)(C)NCCN(CCCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2309.9	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #4	C[Si](C)(C)NCCN(CCCN(CCN[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2244.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #5	C[Si](C)(C)N(CCN)CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2162.6	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #5	C[Si](C)(C)N(CCN)CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2308.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TMS,isomer #5	C[Si](C)(C)N(CCN)CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2520.4	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TMS,isomer #1	C[Si](C)(C)N(CCCNCCN([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	2328.3	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TMS,isomer #1	C[Si](C)(C)N(CCCNCCN([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	2497.6	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TMS,isomer #1	C[Si](C)(C)N(CCCNCCN([Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	2122.1	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TMS,isomer #2	C[Si](C)(C)NCCN(CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2270.3	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TMS,isomer #2	C[Si](C)(C)NCCN(CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2436.8	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TMS,isomer #2	C[Si](C)(C)NCCN(CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2152.9	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,6TMS,isomer #1	C[Si](C)(C)N(CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	2483.6	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,6TMS,isomer #1	C[Si](C)(C)N(CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	2537.0	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,6TMS,isomer #1	C[Si](C)(C)N(CCCN(CCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CCN([Si](C)(C)C)[Si](C)(C)C	2106.6	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN	2066.2	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN	1898.3	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN	3124.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)CCCNCCN	2004.9	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)CCCNCCN	1861.3	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCN)CCCNCCN	3363.7	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN[Si](C)(C)C(C)(C)C	2425.1	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN[Si](C)(C)C(C)(C)C	2313.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN[Si](C)(C)C(C)(C)C	2505.1	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNCCCNCCN)[Si](C)(C)C(C)(C)C	2411.3	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNCCCNCCN)[Si](C)(C)C(C)(C)C	2337.6	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCNCCCNCCN)[Si](C)(C)C(C)(C)C	2868.8	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(CCCNCCN)[Si](C)(C)C(C)(C)C	2390.5	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(CCCNCCN)[Si](C)(C)C(C)(C)C	2322.6	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCN(CCCNCCN)[Si](C)(C)C(C)(C)C	2842.8	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN)[Si](C)(C)C(C)(C)C	2308.2	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN)[Si](C)(C)C(C)(C)C	2352.8	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN)[Si](C)(C)C(C)(C)C	2741.0	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)CCCN(CCN)[Si](C)(C)C(C)(C)C	2342.7	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)CCCN(CCN)[Si](C)(C)C(C)(C)C	2324.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)CCCN(CCN)[Si](C)(C)C(C)(C)C	3089.9	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2729.9	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2731.0	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCNCCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2484.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2663.6	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2709.9	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2520.4	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCN)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2728.0	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCN)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2681.4	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCNCCN)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.9	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN)CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2687.6	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN)CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2712.2	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CCN)CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2684.6	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2685.6	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2684.2	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2715.1	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNCCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.9	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNCCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3075.8	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCNCCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2506.6	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3046.5	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3028.2	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2557.6	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3027.8	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2988.1	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCNCCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2563.7	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3020.0	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.8	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2604.4	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3033.3	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2947.7	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CCN)CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2723.3	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3386.6	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3244.0	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCNCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2581.7	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3360.7	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.9	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCN(CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2630.9	Standard polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.5	Semi standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3417.1	Standard non polar	33892256
N,N'-Bis(2-aminoethyl)-1,3-propanediamine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2681.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-aminoethyl)-1,3-propanediamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0089-9200000000-ee869dc1429f86835fdc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N,N'-Bis(2-aminoethyl)-1,3-propanediamine 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 - N,N'-Bis(2-aminoethyl)-1,3-propanediamine 10V, Positive-QTOF	splash10-03di-0900000000-303ae0cbce640fbab2f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-aminoethyl)-1,3-propanediamine 20V, Positive-QTOF	splash10-0k9x-9200000000-331b387c6a8b9d3686af	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-aminoethyl)-1,3-propanediamine 40V, Positive-QTOF	splash10-0006-9000000000-85891eab33dc31ca836e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-aminoethyl)-1,3-propanediamine 10V, Negative-QTOF	splash10-0a4i-0900000000-97f8c3fd5602879ab2ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-aminoethyl)-1,3-propanediamine 20V, Negative-QTOF	splash10-0a4i-1900000000-9eb31f1a2c7d29d018bb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N,N'-Bis(2-aminoethyl)-1,3-propanediamine 40V, Negative-QTOF	splash10-0006-9100000000-5fe762508c9d27e14ff3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

70844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78479

PDB ID

Not Available

ChEBI ID

30348

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 N,N'-Bis(2-aminoethyl)-1,3-propanediamine (HMDB0246685)

MOL for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

3D MOL for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

3D SDF for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

3D-SDF for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

PDB for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

3D PDB for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

SMILES for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

INCHI for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

Structure for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

3D Structure for HMDB0246685 (N,N'-Bis(2-aminoethyl)-1,3-propanediamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra