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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 17:41:49 UTC

Update Date

2023-02-21 17:20:10 UTC

HMDB ID

HMDB0031244

Secondary Accession Numbers

HMDB31244

Metabolite Identification

Common Name

Isobutylpropylamine

Description

Isobutylpropylamine, also known as propyl isobutyl amine, 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 very few articles have been published on Isobutylpropylamine.

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-N-propyl-1-propanamine	HMDB
2-Methyl-N-propyl-1-propylamine, 9ci	HMDB
N-Propylisobutylamine	HMDB
Propyl isobutyl amine	HMDB
Propylisobutyl amine	HMDB

Chemical Formula

C₇H₁₇N

Average Molecular Weight

115.2166

Monoisotopic Molecular Weight

115.136099549

IUPAC Name

(2-methylpropyl)(propyl)amine

Traditional Name

propyl-isobutylamine

CAS Registry Number

39190-66-4

SMILES

CCCNCC(C)C

InChI Identifier

InChI=1S/C7H17N/c1-4-5-8-6-7(2)3/h7-8H,4-6H2,1-3H3

InChI Key

SQGSVBHTFQOZDL-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
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031244)
Cytoplasm (HMDB: HMDB0031244)

Source

Endogenous

Endogenous (HMDB: HMDB0031244)

Exogenous

Food

Food (HMDB: HMDB0031244)

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	2.07	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	14.9 g/L	ALOGPS
logP	1.84	ALOGPS
logP	1.93	ChemAxon
logS	-0.89	ALOGPS
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	37.71 m³·mol⁻¹	ChemAxon
Polarizability	15.48 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]+	125.926	31661259
DarkChem	[M-H]-	122.679	31661259
DeepCCS	[M+H]+	132.246	30932474
DeepCCS	[M-H]-	130.088	30932474
DeepCCS	[M-2H]-	165.972	30932474
DeepCCS	[M+Na]+	140.884	30932474
AllCCS	[M+H]+	128.7	32859911
AllCCS	[M+H-H2O]+	124.5	32859911
AllCCS	[M+NH4]+	132.5	32859911
AllCCS	[M+Na]+	133.6	32859911
AllCCS	[M-H]-	133.2	32859911
AllCCS	[M+Na-2H]-	136.7	32859911
AllCCS	[M+HCOO]-	140.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isobutylpropylamine	CCCNCC(C)C	910.9	Standard polar	33892256
Isobutylpropylamine	CCCNCC(C)C	778.4	Standard non polar	33892256
Isobutylpropylamine	CCCNCC(C)C	793.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isobutylpropylamine,1TMS,isomer #1	CCCN(CC(C)C)[Si](C)(C)C	1072.8	Semi standard non polar	33892256
Isobutylpropylamine,1TMS,isomer #1	CCCN(CC(C)C)[Si](C)(C)C	1065.6	Standard non polar	33892256
Isobutylpropylamine,1TBDMS,isomer #1	CCCN(CC(C)C)[Si](C)(C)C(C)(C)C	1296.0	Semi standard non polar	33892256
Isobutylpropylamine,1TBDMS,isomer #1	CCCN(CC(C)C)[Si](C)(C)C(C)(C)C	1259.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutylpropylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0076-9000000000-a43994b484ee148ccb4e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isobutylpropylamine 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 - Isobutylpropylamine 10V, Positive-QTOF	splash10-014i-5900000000-c363cf311ce7e88b283f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 20V, Positive-QTOF	splash10-0a4l-9100000000-bea1766747914fee3dc0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 40V, Positive-QTOF	splash10-0a4l-9000000000-be109b78fc922c5c1cae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 10V, Negative-QTOF	splash10-03di-0900000000-3c309af655f0d6f6d273	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 20V, Negative-QTOF	splash10-03di-3900000000-136734d63b05cd547b35	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 40V, Negative-QTOF	splash10-0abc-9000000000-566c55b2d48e7b3113f5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 10V, Negative-QTOF	splash10-03di-0900000000-25d0b6aa32d8a459551e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 20V, Negative-QTOF	splash10-03di-0900000000-2fbc37bb7d7d79334b4d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 40V, Negative-QTOF	splash10-0abc-9000000000-f553c3703b3b4969bc9c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 10V, Positive-QTOF	splash10-014i-6900000000-bae0530c28b2467afe84	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 20V, Positive-QTOF	splash10-00di-9100000000-bee33fadb433bb500da9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isobutylpropylamine 40V, Positive-QTOF	splash10-0a4l-9000000000-4dce264d463b383fe62b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB003272

KNApSAcK ID

Not Available

Chemspider ID

454395

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

520943

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Isobutylpropylamine (HMDB0031244)

MOL for HMDB0031244 (Isobutylpropylamine)

3D MOL for HMDB0031244 (Isobutylpropylamine)

3D SDF for HMDB0031244 (Isobutylpropylamine)

3D-SDF for HMDB0031244 (Isobutylpropylamine)

PDB for HMDB0031244 (Isobutylpropylamine)

3D PDB for HMDB0031244 (Isobutylpropylamine)

SMILES for HMDB0031244 (Isobutylpropylamine)

INCHI for HMDB0031244 (Isobutylpropylamine)

Structure for HMDB0031244 (Isobutylpropylamine)

3D Structure for HMDB0031244 (Isobutylpropylamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra