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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:21:06 UTC
Update Date2021-09-26 22:51:45 UTC
HMDB IDHMDB0244169
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,3-Dimethylpentylamine
Description4-methylhexan-2-amine 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 4-methylhexan-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3-dimethylpentylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3-Dimethylpentylamine 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
Thumb
Synonyms
ValueSource
1,3-DimethylamylamineMeSH
4-Methyl-2-hexylamineMeSH
MethylhexaneamineMeSH
Chemical FormulaC7H17N
Average Molecular Weight115.22
Monoisotopic Molecular Weight115.136099551
IUPAC Name4-methylhexan-2-amine
Traditional Namemethylhexanamine
CAS Registry NumberNot Available
SMILES
CCC(C)CC(C)N
InChI Identifier
InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3
InChI KeyYAHRDLICUYEDAU-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.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.25ALOGPS
logP1.85ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)10.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.36 m³·mol⁻¹ChemAxon
Polarizability15.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.93330932474
DeepCCS[M-H]-132.30430932474
DeepCCS[M-2H]-168.76430932474
DeepCCS[M+Na]+143.9330932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-133.532859911
AllCCS[M+Na-2H]-136.932859911
AllCCS[M+HCOO]-140.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-DimethylpentylamineCCC(C)CC(C)N1094.0Standard polar33892256
1,3-DimethylpentylamineCCC(C)CC(C)N812.0Standard non polar33892256
1,3-DimethylpentylamineCCC(C)CC(C)N844.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3-Dimethylpentylamine,1TMS,isomer #1CCC(C)CC(C)N[Si](C)(C)C1041.4Semi standard non polar33892256
1,3-Dimethylpentylamine,1TMS,isomer #1CCC(C)CC(C)N[Si](C)(C)C1091.9Standard non polar33892256
1,3-Dimethylpentylamine,1TMS,isomer #1CCC(C)CC(C)N[Si](C)(C)C1079.6Standard polar33892256
1,3-Dimethylpentylamine,2TMS,isomer #1CCC(C)CC(C)N([Si](C)(C)C)[Si](C)(C)C1294.7Semi standard non polar33892256
1,3-Dimethylpentylamine,2TMS,isomer #1CCC(C)CC(C)N([Si](C)(C)C)[Si](C)(C)C1319.8Standard non polar33892256
1,3-Dimethylpentylamine,2TMS,isomer #1CCC(C)CC(C)N([Si](C)(C)C)[Si](C)(C)C1214.4Standard polar33892256
1,3-Dimethylpentylamine,1TBDMS,isomer #1CCC(C)CC(C)N[Si](C)(C)C(C)(C)C1279.8Semi standard non polar33892256
1,3-Dimethylpentylamine,1TBDMS,isomer #1CCC(C)CC(C)N[Si](C)(C)C(C)(C)C1279.0Standard non polar33892256
1,3-Dimethylpentylamine,1TBDMS,isomer #1CCC(C)CC(C)N[Si](C)(C)C(C)(C)C1260.4Standard polar33892256
1,3-Dimethylpentylamine,2TBDMS,isomer #1CCC(C)CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1707.1Semi standard non polar33892256
1,3-Dimethylpentylamine,2TBDMS,isomer #1CCC(C)CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1705.5Standard non polar33892256
1,3-Dimethylpentylamine,2TBDMS,isomer #1CCC(C)CC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1476.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dimethylpentylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-af92c75fc8a43d44b9842021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Dimethylpentylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 10V, Positive-QTOFsplash10-0aor-9400000000-fcdf749ae2f8f0223a352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 20V, Positive-QTOFsplash10-0abc-9000000000-95acb18bcf2c2d07685a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 40V, Positive-QTOFsplash10-052f-9000000000-06179cdd5ec3aa05f9e52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 10V, Negative-QTOFsplash10-03di-0900000000-25d0b6aa32d8a459551e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 20V, Negative-QTOFsplash10-03di-1900000000-316551bb6b14e1bf0a542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Dimethylpentylamine 40V, Negative-QTOFsplash10-0006-9000000000-e1c56385323ae2590d102021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7467
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7753
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]