General Information of the Compound
Compound ID
CP0043484
Compound Name
2-(2,6-Dimethyl-benzyl)-4,5-dihydro-1H-imidazole
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Synonyms
1H-Imidazole, 2-[(2,6-dimethylphenyl)methyl]-4,5-dihydro-
2-(2,6-Dimethyl-benzyl)-4,5-dihydro-1H-imidazole
2-(2,6-Dimethylbenzyl)-2-imidazoline
BDBM50064817
CHEMBL71033
SCHEMBL953521
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Structure
Formula
C12H16N2
Molecular Weight
188.274
Canonical SMILES
Cc1cccc(C)c1CC1=NCCN1
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InChI
InChI=1S/C12H16N2/c1-9-4-3-5-10(2)11(9)8-12-13-6-7-14-12/h3-5H,6-8H2,1-2H3,(H,13,14)
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InChIKey
GPUVYOKQAJEFBO-UHFFFAOYSA-N
Physicochemical Property
logP
1.84764
Rotatable Bonds
2
Heavy Atom Count
14
Polar Areas
24.39
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
14

"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: 24782016
SID: 49706377
ChEMBL ID
CHEMBL71033
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: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 82 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-(2,6-Dimethyl-benzyl)-4,5-dihydro-1H-imidazole )
Drug Name 2-(2,6-Dimethyl-benzyl)-4,5-dihydro-1H-imidazole
Target(s)
5-HT 1D receptor (HTR1D)
Inhibitor