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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:34 UTC

Update Date

2023-02-21 17:22:02 UTC

HMDB ID

HMDB0032392

Secondary Accession Numbers

HMDB32392

Metabolite Identification

Common Name

2-Methylbutylamine

Description

2-Methylbutylamine belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review very few articles have been published on 2-Methylbutylamine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methyl-butylamine	HMDB
(+/-)-1-amino-2-methylbutane	HMDB
(2-Methylbutyl)amine	HMDB
1-Amino-2-methylbutane	HMDB
2-Methyl-1-butanamine	HMDB
2-Methyl-1-butylamine	HMDB
2-Methylbutanamine	HMDB
S-(-)-2-Methylbutylamine	HMDB

Chemical Formula

C₅H₁₃N

Average Molecular Weight

87.1634

Monoisotopic Molecular Weight

87.104799421

IUPAC Name

2-methylbutan-1-amine

Traditional Name

2-methylbutan-1-amine

CAS Registry Number

96-15-1

SMILES

CCC(C)CN

InChI Identifier

InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3

InChI Key

VJROPLWGFCORRM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Fishy

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032392)
Cytoplasm (HMDB: HMDB0032392)

Source

Endogenous

Endogenous (HMDB: HMDB0032392)

Exogenous

Food

Food (HMDB: HMDB0032392)

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
Water Solubility	17.3 g/L	ALOGPS
logP	1.28	ALOGPS
logP	1.06	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	28.26 m³·mol⁻¹	ChemAxon
Polarizability	11.43 Å³	ChemAxon
Number of Rings	0	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]+	117.887	31661259
DarkChem	[M-H]-	112.422	31661259
DeepCCS	[M+H]+	125.072	30932474
DeepCCS	[M-H]-	122.973	30932474
DeepCCS	[M-2H]-	158.79	30932474
DeepCCS	[M+Na]+	133.436	30932474
AllCCS	[M+H]+	122.9	32859911
AllCCS	[M+H-H2O]+	118.5	32859911
AllCCS	[M+NH4]+	127.0	32859911
AllCCS	[M+Na]+	128.2	32859911
AllCCS	[M-H]-	131.1	32859911
AllCCS	[M+Na-2H]-	135.8	32859911
AllCCS	[M+HCOO]-	141.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methylbutylamine	CCC(C)CN	973.2	Standard polar	33892256
2-Methylbutylamine	CCC(C)CN	665.6	Standard non polar	33892256
2-Methylbutylamine	CCC(C)CN	714.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methylbutylamine,1TMS,isomer #1	CCC(C)CN[Si](C)(C)C	927.1	Semi standard non polar	33892256
2-Methylbutylamine,1TMS,isomer #1	CCC(C)CN[Si](C)(C)C	946.2	Standard non polar	33892256
2-Methylbutylamine,2TMS,isomer #1	CCC(C)CN([Si](C)(C)C)[Si](C)(C)C	1204.1	Semi standard non polar	33892256
2-Methylbutylamine,2TMS,isomer #1	CCC(C)CN([Si](C)(C)C)[Si](C)(C)C	1194.8	Standard non polar	33892256
2-Methylbutylamine,1TBDMS,isomer #1	CCC(C)CN[Si](C)(C)C(C)(C)C	1162.3	Semi standard non polar	33892256
2-Methylbutylamine,1TBDMS,isomer #1	CCC(C)CN[Si](C)(C)C(C)(C)C	1139.6	Standard non polar	33892256
2-Methylbutylamine,2TBDMS,isomer #1	CCC(C)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1579.4	Semi standard non polar	33892256
2-Methylbutylamine,2TBDMS,isomer #1	CCC(C)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1575.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylbutylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-cad1c2c9dd3b5f2ef383	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylbutylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methylbutylamine 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-Methylbutylamine 10V, Positive-QTOF	splash10-0079-9000000000-e93741d15f8214bf5c0c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 20V, Positive-QTOF	splash10-00di-9000000000-efc0c73f8ce9c8f15b5f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 40V, Positive-QTOF	splash10-0ab9-9000000000-c9e1d32894c84b60376c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 10V, Negative-QTOF	splash10-000i-9000000000-15740893a3db815b151e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 20V, Negative-QTOF	splash10-000i-9000000000-d703ff190d0adfd73286	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 40V, Negative-QTOF	splash10-0a4i-9000000000-613460ac51c5ed8b8a70	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 10V, Positive-QTOF	splash10-00di-9000000000-8594fe74c8033a1184cd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 20V, Positive-QTOF	splash10-05fr-9000000000-7f346258e9c1594784f2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 40V, Positive-QTOF	splash10-052f-9000000000-1ed3f54622a4ba85b282	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 10V, Negative-QTOF	splash10-000i-9000000000-0e6389f56f4ad86f74ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 20V, Negative-QTOF	splash10-000i-9000000000-492bd99d442090b718a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methylbutylamine 40V, Negative-QTOF	splash10-000i-9000000000-2b8ab8c18de46f99c55d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009820

KNApSAcK ID

Not Available

Chemspider ID

7011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7283

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

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2-Methylbutylamine (HMDB0032392)

MOL for HMDB0032392 (2-Methylbutylamine)

3D MOL for HMDB0032392 (2-Methylbutylamine)

3D SDF for HMDB0032392 (2-Methylbutylamine)

3D-SDF for HMDB0032392 (2-Methylbutylamine)

PDB for HMDB0032392 (2-Methylbutylamine)

3D PDB for HMDB0032392 (2-Methylbutylamine)

SMILES for HMDB0032392 (2-Methylbutylamine)

INCHI for HMDB0032392 (2-Methylbutylamine)

Structure for HMDB0032392 (2-Methylbutylamine)

3D Structure for HMDB0032392 (2-Methylbutylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra