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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:27:06 UTC

Update Date

2023-02-21 17:31:04 UTC

HMDB ID

HMDB0062673

Secondary Accession Numbers

HMDB62673

Metabolite Identification

Common Name

2-(4-methyl-1-piperazinyl)ethanamine

Description

2-(4-methyl-1-piperazinyl)ethanamine, also known as 4-methylpiperazine-1-ethylamine, belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group. 2-(4-methyl-1-piperazinyl)ethanamine is a very strong basic compound (based on its pKa).

Structure

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

COMPND    HMDB0062673
HETATM    1  C1  UNL     1       3.556  -0.054  -0.196  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.196  -0.457  -0.028  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.660   0.011   1.201  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.340   0.715   0.968  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.550  -0.276   0.370  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.847   0.329   0.265  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.890  -0.565  -0.336  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.139   0.199  -0.369  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.024  -0.745  -0.888  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.368  -0.285  -1.173  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.610   1.019  -0.537  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.038  -0.057   0.815  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.152  -0.678  -0.866  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.472  -0.896   1.849  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.403   0.658   1.714  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.498   1.496   0.210  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.141   1.056   1.890  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.753   1.263  -0.334  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.168   0.620   1.277  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.632  -0.860  -1.356  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.081  -1.440   0.296  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.916   1.192  -0.619  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.512   0.204   0.609  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.684  -0.357  -1.694  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.079  -1.845  -0.917  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.342   0.721  -1.596  1.00  0.00           H  
HETATM   27  H17 UNL     1       1.778  -0.968  -1.974  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   10
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6    9
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22   23
CONECT    9   10   24   25
CONECT   10   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-Methylpiperazine-1-ethylamine	ChEBI

Chemical Formula

C₇H₁₇N₃

Average Molecular Weight

143.234

Monoisotopic Molecular Weight

143.142247559

IUPAC Name

2-(4-methylpiperazin-1-yl)ethan-1-amine

Traditional Name

2-(4-methylpiperazin-1-yl)ethanamine

CAS Registry Number

934-98-5

SMILES

CN1CCN(CCN)CC1

InChI Identifier

InChI=1S/C7H17N3/c1-9-4-6-10(3-2-8)7-5-9/h2-8H2,1H3

InChI Key

GOWUDHPKGOIDIX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-methylpiperazines

Alternative Parents

Substituents

N-methylpiperazine
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

N-alkylpiperazine (CHEBI:84290 )

Ontology

Not Available

Not Available

Not Available

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	657 g/l	ALOGPS
LogP	-0.92	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.92	ALOGPS
logP	-0.76	ChemAxon
logS	0.66	ALOGPS
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	43.99 m³·mol⁻¹	ChemAxon
Polarizability	17.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.915	31661259
DarkChem	[M-H]-	126.038	31661259
DeepCCS	[M+H]+	131.591	30932474
DeepCCS	[M-H]-	128.606	30932474
DeepCCS	[M-2H]-	165.191	30932474
DeepCCS	[M+Na]+	140.387	30932474
AllCCS	[M+H]+	131.3	32859911
AllCCS	[M+H-H2O]+	126.9	32859911
AllCCS	[M+NH4]+	135.3	32859911
AllCCS	[M+Na]+	136.5	32859911
AllCCS	[M-H]-	134.2	32859911
AllCCS	[M+Na-2H]-	136.4	32859911
AllCCS	[M+HCOO]-	138.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-methyl-1-piperazinyl)ethanamine	CN1CCN(CCN)CC1	1745.5	Standard polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine	CN1CCN(CCN)CC1	1141.8	Standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine	CN1CCN(CCN)CC1	1182.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-methyl-1-piperazinyl)ethanamine,1TMS,isomer #1	CN1CCN(CCN[Si](C)(C)C)CC1	1389.1	Semi standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,1TMS,isomer #1	CN1CCN(CCN[Si](C)(C)C)CC1	1389.8	Standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,1TMS,isomer #1	CN1CCN(CCN[Si](C)(C)C)CC1	2156.3	Standard polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,2TMS,isomer #1	CN1CCN(CCN([Si](C)(C)C)[Si](C)(C)C)CC1	1571.3	Semi standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,2TMS,isomer #1	CN1CCN(CCN([Si](C)(C)C)[Si](C)(C)C)CC1	1635.1	Standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,2TMS,isomer #1	CN1CCN(CCN([Si](C)(C)C)[Si](C)(C)C)CC1	2076.1	Standard polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,1TBDMS,isomer #1	CN1CCN(CCN[Si](C)(C)C(C)(C)C)CC1	1628.3	Semi standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,1TBDMS,isomer #1	CN1CCN(CCN[Si](C)(C)C(C)(C)C)CC1	1603.8	Standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,1TBDMS,isomer #1	CN1CCN(CCN[Si](C)(C)C(C)(C)C)CC1	2261.7	Standard polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,2TBDMS,isomer #1	CN1CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	1983.1	Semi standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,2TBDMS,isomer #1	CN1CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2033.6	Standard non polar	33892256
2-(4-methyl-1-piperazinyl)ethanamine,2TBDMS,isomer #1	CN1CCN(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC1	2209.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9300000000-93c99cd5bedf21e8d16e	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 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 - 2-(4-methyl-1-piperazinyl)ethanamine 10V, Positive-QTOF	splash10-0006-1900000000-34ad5345bcc87cb0911b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 20V, Positive-QTOF	splash10-0006-9700000000-04df2e74386af3d52416	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 40V, Positive-QTOF	splash10-0006-9000000000-59c8db359e139c885c1f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 10V, Negative-QTOF	splash10-0006-0900000000-68631e593885363b2ac8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 20V, Negative-QTOF	splash10-0006-2900000000-0da922f895229b6857e5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 40V, Negative-QTOF	splash10-0006-9000000000-4902c9cd6fda6b499e87	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 10V, Negative-QTOF	splash10-0006-0900000000-60b227258cd5adcb4e9a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 20V, Negative-QTOF	splash10-0006-0900000000-e33326c30237ef7d8b4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 40V, Negative-QTOF	splash10-0535-9200000000-df23ca456c009e3a568b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 10V, Positive-QTOF	splash10-0006-3900000000-ab775d39bfd09b7418d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 20V, Positive-QTOF	splash10-004i-2900000000-05ece8d6c960b41a42c5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-methyl-1-piperazinyl)ethanamine 40V, Positive-QTOF	splash10-052f-9000000000-da01455e1b4f8025676e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70284

PDB ID

Not Available

ChEBI ID

84290

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

Not Available

Showing metabocard for 2-(4-methyl-1-piperazinyl)ethanamine (HMDB0062673)

MOL for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

3D MOL for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

3D SDF for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

3D-SDF for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

PDB for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

3D PDB for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

SMILES for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

INCHI for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

Structure for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

3D Structure for HMDB0062673 (2-(4-methyl-1-piperazinyl)ethanamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra