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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:26:30 UTC

Update Date

2023-02-21 17:31:04 UTC

HMDB ID

HMDB0062667

Secondary Accession Numbers

HMDB62667

Metabolite Identification

Common Name

2,4-dimethylpentan-3-amine

Description

2,4-dimethylpentan-3-amine, also known as 1-isopropyl-2-methylpropylamine or 3-amino-2,4-dimethylpentane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. 2,4-dimethylpentan-3-amine is a very strong basic compound (based on its pKa).

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Isopropyl-2-methylpropylamine	ChEBI
2,4-Dimethyl-3-aminopentane	ChEBI
3-Amino-2,4-dimethylpentane	ChEBI
Diisopropylmethylamine	ChEBI

Chemical Formula

C₇H₁₇N

Average Molecular Weight

115.22

Monoisotopic Molecular Weight

115.136099551

IUPAC Name

2,4-dimethylpentan-3-amine

Traditional Name

2,4-dimethylpentan-3-amine

CAS Registry Number

4083-57-2

SMILES

CC(C)C(N)C(C)C

InChI Identifier

InChI=1S/C7H17N/c1-5(2)7(8)6(3)4/h5-7H,8H2,1-4H3

InChI Key

FATQVQVMXNESGD-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

primary aliphatic amine (CHEBI:84245 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062667)

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	3.6 g/l	ALOGPS
LogP	1.37	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.37	ALOGPS
logP	1.92	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	10.57	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	37.08 m³·mol⁻¹	ChemAxon
Polarizability	15.02 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]+	124.931	31661259
DarkChem	[M-H]-	120.145	31661259
DeepCCS	[M+H]+	131.085	30932474
DeepCCS	[M-H]-	128.651	30932474
DeepCCS	[M-2H]-	164.838	30932474
DeepCCS	[M+Na]+	139.85	30932474
AllCCS	[M+H]+	128.9	32859911
AllCCS	[M+H-H2O]+	124.8	32859911
AllCCS	[M+NH4]+	132.7	32859911
AllCCS	[M+Na]+	133.8	32859911
AllCCS	[M-H]-	132.4	32859911
AllCCS	[M+Na-2H]-	135.9	32859911
AllCCS	[M+HCOO]-	139.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm √ó 2.1 mm; 1.7 Œºmparticle diameter). Predicted by Afia on May 17, 2022.	2.13 minutes	32390414
Predicted by Siyang on May 30, 2022	10.1696 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.77 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1126.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	322.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	111.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	315.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	326.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	100.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	708.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	292.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	776.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	194.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	331.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	362.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	65.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,4-dimethylpentan-3-amine	CC(C)C(N)C(C)C	1058.0	Standard polar	33892256
2,4-dimethylpentan-3-amine	CC(C)C(N)C(C)C	796.3	Standard non polar	33892256
2,4-dimethylpentan-3-amine	CC(C)C(N)C(C)C	818.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,4-dimethylpentan-3-amine,1TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(C)C	1006.8	Semi standard non polar	33892256
2,4-dimethylpentan-3-amine,1TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(C)C	1022.5	Standard non polar	33892256
2,4-dimethylpentan-3-amine,1TMS,isomer #1	CC(C)C(N[Si](C)(C)C)C(C)C	1032.1	Standard polar	33892256
2,4-dimethylpentan-3-amine,2TMS,isomer #1	CC(C)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C	1284.5	Semi standard non polar	33892256
2,4-dimethylpentan-3-amine,2TMS,isomer #1	CC(C)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C	1220.9	Standard non polar	33892256
2,4-dimethylpentan-3-amine,2TMS,isomer #1	CC(C)C(C(C)C)N([Si](C)(C)C)[Si](C)(C)C	1150.3	Standard polar	33892256
2,4-dimethylpentan-3-amine,1TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(C)C	1212.4	Semi standard non polar	33892256
2,4-dimethylpentan-3-amine,1TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(C)C	1226.5	Standard non polar	33892256
2,4-dimethylpentan-3-amine,1TBDMS,isomer #1	CC(C)C(N[Si](C)(C)C(C)(C)C)C(C)C	1216.0	Standard polar	33892256
2,4-dimethylpentan-3-amine,2TBDMS,isomer #1	CC(C)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1655.0	Semi standard non polar	33892256
2,4-dimethylpentan-3-amine,2TBDMS,isomer #1	CC(C)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1615.9	Standard non polar	33892256
2,4-dimethylpentan-3-amine,2TBDMS,isomer #1	CC(C)C(C(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1412.5	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-dimethylpentan-3-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9000000000-682dcd21458690c48cbd	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,4-dimethylpentan-3-amine 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-dimethylpentan-3-amine 10V, Positive-QTOF	splash10-014j-7900000000-d0e070a96dc7ef6a2299	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 20V, Positive-QTOF	splash10-014j-9800000000-207b597a55a2014d35a9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 40V, Positive-QTOF	splash10-0a4i-9000000000-24d1de9de91ad5640840	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 10V, Negative-QTOF	splash10-03di-0900000000-8531a3626c1372bf8005	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 20V, Negative-QTOF	splash10-03di-2900000000-744aa8fb7ab819334e95	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 40V, Negative-QTOF	splash10-03ka-9500000000-a8c6af8bdf6a9196c16b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 10V, Negative-QTOF	splash10-03di-0900000000-25d0b6aa32d8a459551e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 20V, Negative-QTOF	splash10-03di-2900000000-bfdee89c3336ee98994b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 40V, Negative-QTOF	splash10-03dl-7900000000-d3475d8181faee472e24	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 10V, Positive-QTOF	splash10-014i-6900000000-8468d0edd2bc5dfbbcb4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 20V, Positive-QTOF	splash10-0a4i-9000000000-c91b4a02c3d25bd08cfe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,4-dimethylpentan-3-amine 40V, Positive-QTOF	splash10-0a4i-9000000000-2e1394bbef9bea3d2bc8	2021-09-22	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

Not Available

PDB ID

Not Available

ChEBI ID

84245

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-dimethylpentan-3-amine (HMDB0062667)

MOL for HMDB0062667 (2,4-dimethylpentan-3-amine)

3D MOL for HMDB0062667 (2,4-dimethylpentan-3-amine)

3D SDF for HMDB0062667 (2,4-dimethylpentan-3-amine)

3D-SDF for HMDB0062667 (2,4-dimethylpentan-3-amine)

PDB for HMDB0062667 (2,4-dimethylpentan-3-amine)

3D PDB for HMDB0062667 (2,4-dimethylpentan-3-amine)

SMILES for HMDB0062667 (2,4-dimethylpentan-3-amine)

INCHI for HMDB0062667 (2,4-dimethylpentan-3-amine)

Structure for HMDB0062667 (2,4-dimethylpentan-3-amine)

3D Structure for HMDB0062667 (2,4-dimethylpentan-3-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra