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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 02:09:38 UTC
Update Date2019-07-23 07:18:37 UTC
HMDB IDHMDB0062481
Secondary Accession Numbers
  • HMDB62481
Metabolite Identification
Common Nameiso-nLc8Cer
Descriptioniso-nLc8Cer, also known as cumidine or 4-aminocumene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. iso-nLc8Cer is a strong basic compound (based on its pKa). A substituted aniline carrying an isopropyl group at position 4.
Structure
Data?1563866317
Synonyms
ValueSource
4-(1-Methylethyl)anilineChEBI
4-Amino-1-isopropylbenzeneChEBI
4-AminocumeneChEBI
CumidineChEBI
p-CumidineChEBI
Chemical FormulaC9H13N
Average Molecular Weight135.2062
Monoisotopic Molecular Weight135.104799421
IUPAC Name4-(propan-2-yl)aniline
Traditional Namepara-isopropylaniline
CAS Registry Number99-88-7
SMILES
CC(C)C1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChI KeyLRTFPLFDLJYEKT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Aniline or substituted anilines
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.74 g/lALOGPS
LogP2.27ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(2.27) g/LALOGPS
logP10(2.39) g/LChemAxon
logS10(-1.9) g/LALOGPS
pKa (Strongest Basic)4.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.95 m³·mol⁻¹ChemAxon
Polarizability16.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.74531661259
DarkChem[M-H]-127.12431661259
DeepCCS[M+H]+136.67630932474
DeepCCS[M-H]-132.84930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
iso-nLc8CerCC(C)C1=CC=C(N)C=C11945.9Standard polar33892256
iso-nLc8CerCC(C)C1=CC=C(N)C=C11198.5Standard non polar33892256
iso-nLc8CerCC(C)C1=CC=C(N)C=C11276.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
iso-nLc8Cer,1TMS,isomer #1CC(C)C1=CC=C(N[Si](C)(C)C)C=C11436.1Semi standard non polar33892256
iso-nLc8Cer,1TMS,isomer #1CC(C)C1=CC=C(N[Si](C)(C)C)C=C11416.4Standard non polar33892256
iso-nLc8Cer,1TMS,isomer #1CC(C)C1=CC=C(N[Si](C)(C)C)C=C11563.9Standard polar33892256
iso-nLc8Cer,2TMS,isomer #1CC(C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11479.7Semi standard non polar33892256
iso-nLc8Cer,2TMS,isomer #1CC(C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11543.6Standard non polar33892256
iso-nLc8Cer,2TMS,isomer #1CC(C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C11606.2Standard polar33892256
iso-nLc8Cer,1TBDMS,isomer #1CC(C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C11671.5Semi standard non polar33892256
iso-nLc8Cer,1TBDMS,isomer #1CC(C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C11627.5Standard non polar33892256
iso-nLc8Cer,1TBDMS,isomer #1CC(C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C11734.7Standard polar33892256
iso-nLc8Cer,2TBDMS,isomer #1CC(C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C11943.7Semi standard non polar33892256
iso-nLc8Cer,2TBDMS,isomer #1CC(C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C11973.8Standard non polar33892256
iso-nLc8Cer,2TBDMS,isomer #1CC(C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C11866.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - iso-nLc8Cer GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dr-7900000000-a3a14f9a4237a8ea41ef2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - iso-nLc8Cer GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - iso-nLc8Cer GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000l-6900000000-b196aadb51046d1f10202017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-c40b38370114ee7674772017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-3956a611ab0cc33278232017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-6f15c8251027a0912a672017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-3900000000-134712e2be438d4a578f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000f-8900000000-14fb7fb8a7797b1eeeee2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-0006-9500000000-e0ed704f1ca5a2d85dfe2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-26c3fecbb8432b50c60f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-2f19d1c06d3631745aad2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-0900000000-f5451a28decd7fc8dd852017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-3900000000-304956ba512f86acc7a72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000f-8900000000-c2ef273d7aba66c1fe492017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-0006-9500000000-bdfbb8ebac7cc39c109f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000l-4900000000-c8cd72f35bd6497842202017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-2900000000-38821631dfb02277d6c32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000f-9700000000-51928c0d4bc62764c9f72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-000i-3900000000-d8508cec5ab9c4fa613b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOFsplash10-0006-9000000000-e2d5c16fac94734642b22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-QFT , positive-QTOFsplash10-000i-2900000000-a9b34529b57bdf58535e2017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - iso-nLc8Cer 10V, Positive-QTOFsplash10-00kr-0900000000-84bf136cd0f2cfc9cba12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - iso-nLc8Cer 20V, Positive-QTOFsplash10-00kr-1900000000-af91ae89cbb89442dfe82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - iso-nLc8Cer 40V, Positive-QTOFsplash10-0ldl-5900000000-04f9f37f54425a11c0582016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - iso-nLc8Cer 10V, Negative-QTOFsplash10-001i-0900000000-e23b2c329079cf43ca922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - iso-nLc8Cer 20V, Negative-QTOFsplash10-001i-0900000000-781660bf28785e84c0a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - iso-nLc8Cer 40V, Negative-QTOFsplash10-00lu-5900000000-39f7e35bea8128f267122016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDDB02114
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7464
PDB IDNot Available
ChEBI ID43405
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 ReferencesNot Available