General Information of the Compound
Compound ID
CP0253475
Compound Name
N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
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Structure
Formula
C12H15N3
Molecular Weight
201.273
Canonical SMILES
CCN(Cc1cnc[nH]1)c1ccccc1
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InChI
InChI=1S/C12H15N3/c1-2-15(9-11-8-13-10-14-11)12-6-4-3-5-7-12/h3-8,10H,2,9H2,1H3,(H,13,14)
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InChIKey
ZAOIDGNRHJWXTG-UHFFFAOYSA-N
Physicochemical Property
logP
2.4362
Rotatable Bonds
4
Heavy Atom Count
15
Polar Areas
31.92
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 24946957
SID: 152145808
ChEMBL ID
CHEMBL2206403
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 = 48 nM
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