General Information of the Compound
Compound ID
CP0440956
Compound Name
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
    Show/Hide
Synonyms
1-(4-nitrophenethyl)pyrrolidine
1-[2-(4-nitrophenyl)-ethyl]-pyrrolidine
168897-19-6
BDBM50372307
CHEMBL273004
CTK0E5156
DTXSID90441428
Pyrrolidine, 1-[2-(4-nitrophenyl)ethyl]-
SCHEMBL3156895
YFOCDNYNVHXLJE-UHFFFAOYSA-N
ZINC29131362
    Show/Hide
Structure
Formula
C12H16N2O2
Molecular Weight
220.272
Canonical SMILES
[O-][N+](=O)c1ccc(CCN2CCCC2)cc1
    Show/Hide
InChI
InChI=1S/C12H16N2O2/c15-14(16)12-5-3-11(4-6-12)7-10-13-8-1-2-9-13/h3-6H,1-2,7-10H2
    Show/Hide
InChIKey
YFOCDNYNVHXLJE-UHFFFAOYSA-N
Physicochemical Property
logP
2.2331
Rotatable Bonds
4
Heavy Atom Count
16
Polar Areas
46.38
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 10536901
SID: 15563220
ChEMBL ID
CHEMBL273004
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 360 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-(4-nitrophenethyl)pyrrolidine )
Drug Name 1-(4-nitrophenethyl)pyrrolidine
Target(s)
Histamine H3 receptor (H3R)
 Target Info 
Inhibitor