General Information of the Compound
Compound ID
CP0867388
Compound Name
4-(2,3-Dimethylphenyl)piperidinium chloride
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Structure
Formula
C13H20ClN
Molecular Weight
225.763
Canonical SMILES
Cc1cccc(C2CCNCC2)c1C.Cl
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InChI
InChI=1S/C13H19N.ClH/c1-10-4-3-5-13(11(10)2)12-6-8-14-9-7-12;/h3-5,12,14H,6-9H2,1-2H3;1H
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InChIKey
IVAIIEOFJOMKTB-UHFFFAOYSA-N
Physicochemical Property
logP
3.19224
Rotatable Bonds
1
Heavy Atom Count
15
Polar Areas
12.03
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
15

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 70683125
ChEMBL ID
CHEMBL2011560
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00939, 5-hydroxytryptamine receptor 2C
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 1160 nM
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