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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 02:09:38 UTC

Update Date

2023-02-21 17:30:55 UTC

HMDB ID

HMDB0062481

Secondary Accession Numbers

HMDB62481

Metabolite Identification

Common Name

iso-nLc8Cer

Description

iso-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

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-(1-Methylethyl)aniline	ChEBI
4-Amino-1-isopropylbenzene	ChEBI
4-Aminocumene	ChEBI
Cumidine	ChEBI
p-Cumidine	ChEBI

Chemical Formula

C₉H₁₃N

Average Molecular Weight

135.2062

Monoisotopic Molecular Weight

135.104799421

IUPAC Name

4-(propan-2-yl)aniline

Traditional Name

para-isopropylaniline

CAS Registry Number

99-88-7

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 Key

LRTFPLFDLJYEKT-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

substituted aniline (CHEBI:43405 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062481)

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	1.74 g/l	ALOGPS
LogP	2.27	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.27	ALOGPS
logP	2.39	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	4.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.95 m³·mol⁻¹	ChemAxon
Polarizability	16.3 Å³	ChemAxon
Number of Rings	1	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]+	127.745	31661259
DarkChem	[M-H]-	127.124	31661259
DeepCCS	[M+H]+	136.676	30932474
DeepCCS	[M-H]-	132.849	30932474
DeepCCS	[M-2H]-	170.303	30932474
DeepCCS	[M+Na]+	145.841	30932474
AllCCS	[M+H]+	127.3	32859911
AllCCS	[M+H-H2O]+	122.6	32859911
AllCCS	[M+NH4]+	131.7	32859911
AllCCS	[M+Na]+	132.9	32859911
AllCCS	[M-H]-	130.4	32859911
AllCCS	[M+Na-2H]-	132.2	32859911
AllCCS	[M+HCOO]-	134.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
iso-nLc8Cer	CC(C)C1=CC=C(N)C=C1	1945.9	Standard polar	33892256
iso-nLc8Cer	CC(C)C1=CC=C(N)C=C1	1198.5	Standard non polar	33892256
iso-nLc8Cer	CC(C)C1=CC=C(N)C=C1	1276.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
iso-nLc8Cer,1TMS,isomer #1	CC(C)C1=CC=C(N[Si](C)(C)C)C=C1	1436.1	Semi standard non polar	33892256
iso-nLc8Cer,1TMS,isomer #1	CC(C)C1=CC=C(N[Si](C)(C)C)C=C1	1416.4	Standard non polar	33892256
iso-nLc8Cer,1TMS,isomer #1	CC(C)C1=CC=C(N[Si](C)(C)C)C=C1	1563.9	Standard polar	33892256
iso-nLc8Cer,2TMS,isomer #1	CC(C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1479.7	Semi standard non polar	33892256
iso-nLc8Cer,2TMS,isomer #1	CC(C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1543.6	Standard non polar	33892256
iso-nLc8Cer,2TMS,isomer #1	CC(C)C1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1	1606.2	Standard polar	33892256
iso-nLc8Cer,1TBDMS,isomer #1	CC(C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	1671.5	Semi standard non polar	33892256
iso-nLc8Cer,1TBDMS,isomer #1	CC(C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	1627.5	Standard non polar	33892256
iso-nLc8Cer,1TBDMS,isomer #1	CC(C)C1=CC=C(N[Si](C)(C)C(C)(C)C)C=C1	1734.7	Standard polar	33892256
iso-nLc8Cer,2TBDMS,isomer #1	CC(C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	1943.7	Semi standard non polar	33892256
iso-nLc8Cer,2TBDMS,isomer #1	CC(C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	1973.8	Standard non polar	33892256
iso-nLc8Cer,2TBDMS,isomer #1	CC(C)C1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	1866.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - iso-nLc8Cer GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dr-7900000000-a3a14f9a4237a8ea41ef	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - iso-nLc8Cer GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - iso-nLc8Cer 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000l-6900000000-b196aadb51046d1f1020	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-c40b38370114ee767477	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-3956a611ab0cc3327823	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-6f15c8251027a0912a67	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-3900000000-134712e2be438d4a578f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000f-8900000000-14fb7fb8a7797b1eeeee	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-0006-9500000000-e0ed704f1ca5a2d85dfe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-26c3fecbb8432b50c60f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-2f19d1c06d3631745aad	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-0900000000-f5451a28decd7fc8dd85	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-3900000000-304956ba512f86acc7a7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000f-8900000000-c2ef273d7aba66c1fe49	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-0006-9500000000-bdfbb8ebac7cc39c109f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000l-4900000000-c8cd72f35bd649784220	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-2900000000-38821631dfb02277d6c3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000f-9700000000-51928c0d4bc62764c9f7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-000i-3900000000-d8508cec5ab9c4fa613b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-ITFT , positive-QTOF	splash10-0006-9000000000-e2d5c16fac94734642b2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - iso-nLc8Cer LC-ESI-QFT , positive-QTOF	splash10-000i-2900000000-a9b34529b57bdf58535e	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-nLc8Cer 10V, Positive-QTOF	splash10-00kr-0900000000-84bf136cd0f2cfc9cba1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-nLc8Cer 20V, Positive-QTOF	splash10-00kr-1900000000-af91ae89cbb89442dfe8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-nLc8Cer 40V, Positive-QTOF	splash10-0ldl-5900000000-04f9f37f54425a11c058	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-nLc8Cer 10V, Negative-QTOF	splash10-001i-0900000000-e23b2c329079cf43ca92	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-nLc8Cer 20V, Negative-QTOF	splash10-001i-0900000000-781660bf28785e84c0a6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - iso-nLc8Cer 40V, Negative-QTOF	splash10-00lu-5900000000-39f7e35bea8128f26712	2016-08-03	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

DB02114

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

7464

PDB ID

Not Available

ChEBI ID

43405

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 iso-nLc8Cer (HMDB0062481)

MOL for HMDB0062481 (iso-nLc8Cer)

3D MOL for HMDB0062481 (iso-nLc8Cer)

3D SDF for HMDB0062481 (iso-nLc8Cer)

3D-SDF for HMDB0062481 (iso-nLc8Cer)

PDB for HMDB0062481 (iso-nLc8Cer)

3D PDB for HMDB0062481 (iso-nLc8Cer)

SMILES for HMDB0062481 (iso-nLc8Cer)

INCHI for HMDB0062481 (iso-nLc8Cer)

Structure for HMDB0062481 (iso-nLc8Cer)

3D Structure for HMDB0062481 (iso-nLc8Cer)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra