General Information of the Compound
Compound ID
CP0502025
Compound Name
N,N-dimethyl-4-(2-pyrrolidin-1-ylethyl)aniline
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Structure
Formula
C14H22N2
Molecular Weight
218.344
Canonical SMILES
CN(C)c1ccc(CCN2CCCC2)cc1
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InChI
InChI=1S/C14H22N2/c1-15(2)14-7-5-13(6-8-14)9-12-16-10-3-4-11-16/h5-8H,3-4,9-12H2,1-2H3
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InChIKey
SXWQIFSKOIOIBA-UHFFFAOYSA-N
Physicochemical Property
logP
2.3909
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
6.48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
16

"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: 44456406
ChEMBL ID
CHEMBL271490
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 360 nM
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   LI
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   TS