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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:15 UTC
Update Date2023-02-21 17:25:13 UTC
HMDB IDHMDB0036195
Secondary Accession Numbers
  • HMDB36195
Metabolite Identification
Common NameN,2,3-Trimethyl-2-(1-methylethyl)butanamide
DescriptionN,2,3-Trimethyl-2-(1-methylethyl)butanamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, N,2,3-trimethyl-2-(1-methylethyl)butanamide is considered to be a fatty amide. Based on a literature review a small amount of articles have been published on N,2,3-Trimethyl-2-(1-methylethyl)butanamide.
Structure
Data?1677000313
Synonyms
ValueSource
2-Isopropyl-N,2,3-trimethylbutanamideHMDB
2-Isopropyl-N,2,3-trimethylbutyramideHMDB
FEMA 3804HMDB
Methyl diisopropyl propionamideHMDB
N,2,3-Trimethyl-2-(1-methylethyl)-butanamideHMDB
N,2,3-Trimethyl-2-(1-methylethyl)butanamide, 9ciHMDB
N,2,3-Trimethyl-2-isopropylbutanamideHMDB
Trimethyl isopropyl butanamideHMDB
Chemical FormulaC10H21NO
Average Molecular Weight171.2798
Monoisotopic Molecular Weight171.162314299
IUPAC NameN,2,3-trimethyl-2-(propan-2-yl)butanamide
Traditional Nametrimethyl isopropyl butanamide
CAS Registry Number51115-67-4
SMILES
CNC(=O)C(C)(C(C)C)C(C)C
InChI Identifier
InChI=1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12)
InChI KeyRWAXQWRDVUOOGG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentN-acyl amines
Alternative Parents
Substituents
  • N-acyl-amine
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point56 - 64 °CNot Available
Boiling Point233.00 to 234.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility459.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.301 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.08 g/LALOGPS
logP2.68ALOGPS
logP2.46ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)16.63ChemAxon
pKa (Strongest Basic)0.34ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.36 m³·mol⁻¹ChemAxon
Polarizability20.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.82731661259
DarkChem[M-H]-136.62331661259
DeepCCS[M+H]+145.91530932474
DeepCCS[M-H]-143.44230932474
DeepCCS[M-2H]-178.83230932474
DeepCCS[M+Na]+153.87230932474
AllCCS[M+H]+139.332859911
AllCCS[M+H-H2O]+135.632859911
AllCCS[M+NH4]+142.632859911
AllCCS[M+Na]+143.632859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-145.432859911
AllCCS[M+HCOO]-147.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,2,3-Trimethyl-2-(1-methylethyl)butanamideCNC(=O)C(C)(C(C)C)C(C)C1575.4Standard polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamideCNC(=O)C(C)(C(C)C)C(C)C1261.6Standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamideCNC(=O)C(C)(C(C)C)C(C)C1285.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C)C(C)C1314.7Semi standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C)C(C)C1321.1Standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TBDMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C1517.2Semi standard non polar33892256
N,2,3-Trimethyl-2-(1-methylethyl)butanamide,1TBDMS,isomer #1CC(C)C(C)(C(=O)N(C)[Si](C)(C)C(C)(C)C)C(C)C1522.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9800000000-c5b4234c60978dfd94702017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 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 - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Positive-QTOFsplash10-00di-0900000000-406ac618b7b4f86227a62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Positive-QTOFsplash10-00ec-1900000000-f7f0f0eeb36185e940582016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Positive-QTOFsplash10-01ot-9700000000-dcc03aa20052dd26d4972016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Negative-QTOFsplash10-00di-0900000000-9f6d12a281c8575463fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Negative-QTOFsplash10-00di-1900000000-aaaed34c69799a7451fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Negative-QTOFsplash10-08fv-9500000000-aa17d39bb16c54d03f002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Positive-QTOFsplash10-00di-5900000000-8bab6223028e44baac2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Positive-QTOFsplash10-022c-9800000000-6ccd57277bdb6070d5082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Positive-QTOFsplash10-01b9-9000000000-6f3c6b8832f85e602c212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 10V, Negative-QTOFsplash10-00di-0900000000-fb5835943e4df6e70f222021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 20V, Negative-QTOFsplash10-03di-0900000000-7b6cb732e26938e78c832021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N,2,3-Trimethyl-2-(1-methylethyl)butanamide 40V, Negative-QTOFsplash10-0a4i-9100000000-77edd9fb89f8bd3183852021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015050
KNApSAcK IDNot Available
Chemspider ID58789
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound65300
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1131231
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.