para-isopropylaniline (CHEBI:43405)

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CHEBI:43405 - para-isopropylaniline

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ChEBI Name	para-isopropylaniline

ChEBI ID	CHEBI:43405

ChEBI ASCII Name	para-isopropylaniline

Definition	A substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	ChemicalBook:CB22657057, ChemicalBook:CB12566507, eMolecules:26937692, ZINC000013514412

Download	Molfile XML SDF

more structures >>

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Mrv0541 02171414173D

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Mrv0541 02171414173D

23 23 0 0 0 0 999 V2000

0.0820 0.0000 -2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2440 0.0000 -3.4820 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.1920 0.0010 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.3480 0.0010 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2370 0.0000 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0

1.0320 0.0030 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1960 -0.0020 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.4120 0.0000 2.1500 C 0 0 1 0 0 0 0 0 0 0 0 0

0.2430 -1.2500 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2470 1.2480 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0

1.1340 -0.0020 -3.8670 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.5340 0.0010 -4.0610 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.0590 0.0020 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0

-2.3380 0.0030 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0

1.8970 0.0020 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0

2.1880 -0.0040 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.4740 0.0010 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1170 -1.2490 3.8220 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2260 -2.1390 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0

1.3060 -1.2520 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0

1.3100 1.2460 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0

-0.2190 2.1390 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0

0.1210 1.2480 3.8220 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 1 0 0 0 0

1 3 4 0 0 0 0

1 7 4 0 0 0 0

2 11 1 0 0 0 0

2 12 1 0 0 0 0

3 4 4 0 0 0 0

3 13 1 0 0 0 0

4 5 4 0 0 0 0

4 14 1 0 0 0 0

5 6 4 0 0 0 0

5 8 1 0 0 0 0

6 7 4 0 0 0 0

6 15 1 0 0 0 0

7 16 1 0 0 0 0

8 9 1 0 0 0 0

8 10 1 0 0 0 0

8 17 1 0 0 0 0

9 18 1 0 0 0 0

9 19 1 0 0 0 0

9 20 1 0 0 0 0

10 21 1 0 0 0 0

10 22 1 0 0 0 0

10 23 1 0 0 0 0

M END): 15 ms

reading 23 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

23 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Formula

C9H13N

Net Charge

Average Mass

135.20620

Monoisotopic Mass

135.10480

InChI

InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3

InChIKey

LRTFPLFDLJYEKT-UHFFFAOYSA-N

SMILES

CC(C)c1ccc(N)cc1

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	bacterial xenobiotic metabolite Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria. marine xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	para-isopropylaniline (CHEBI:43405) has role bacterial xenobiotic metabolite (CHEBI:76976) para-isopropylaniline (CHEBI:43405) has role marine xenobiotic metabolite (CHEBI:83399) para-isopropylaniline (CHEBI:43405) is a substituted aniline (CHEBI:48975)

IUPAC Name

4-(propan-2-yl)aniline

Synonyms	Sources
4-(1-methylethyl)aniline	ChEBI
4-Amino-1-isopropylbenzene	ChemIDplus
4-Aminocumene	ChemIDplus
Cumidine	ChemIDplus
p-Cumidine	ChemIDplus

Manual Xref	Database
ISO	PDBeChem
View more database links

Registry Numbers	Types	Sources
1930544	Reaxys Registry Number	Reaxys
99-88-7	CAS Registry Number	ChemIDplus

Citations	Types	Sources
11838430	PubMed citation	Europe PMC
19836052	PubMed citation	Europe PMC
21110068	PubMed citation	Europe PMC

Last Modified

14 November 2014

CHEBI:43405 - para-isopropylaniline

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