Molecular Details
DICL_CP_0308144
- 2-(3-chlorophenyl)ethanamine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308144
PubChem CID
Molecular Formula
C8H10ClN Molecular Weight
155.628 g/mol
Synonyms/Alias
[2-(3-Chlorophenyl)ethylamine; 13078-79-0; 2-(3-Chlorophenyl)ethanamine; 3-Chlorophenethylamine; 2-(3-Chloro-phenyl)-ethylamine; 2-(3-chlorophenyl)ethan-1-amine; 3-chlorophenylethanaMine; MFCD00047957...
InChI Key
NRHVNPYOTNGECT-UHFFFAOYSA-N
InChI
InChI=1S/C8H10ClN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4-5,10H2
IUPAC Name
2-(3-chlorophenyl)ethanamine
CAS Number
N/A (Not available)
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
20 20 0 0 0 0 0 0 0 0999 V2000
-2.1772 -1.4403 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 -1.3410 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2534 -0.089...
Experimental Data
Activity Data
Target Ion Channel
5-hydroxytryptamine receptor 3A/3B/3C/3D/3E
Uniprot Accession Number
Function
Agonist
Species
Homo sapiens (Human)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >10000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
37 °C
Test Method
Binding assay ([3H] GR-65630)
Test Species
NG-108-15 cell
Binding Information
Binding Site
extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
10
Rotatable Bonds
2
logP
1.8412
Complexity
44.2104
TPSA (Ų)
26.02
H-Bond Donors
1
H-Bond Acceptors
1
Ring Count
1