Molecular Details
DICL_CP_0308265
- 3-(dimethylamino)butyl acetate
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0308265
PubChem CID
Molecular Formula
C8H17NO2 Molecular Weight
159.229 g/mol
Synonyms/Alias
[1-Butanol; 3-(dimethylamino)-; 1-acetate; 22265-63-0; CHEMBL1185947; DTXSID001275369; BDBM50275307; PD091494; 3-((Acetoxy)-1-methylpropyl)dimethylammonium Oxalate]
InChI Key
SMCITBQUXPYNBU-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO2/c1-7(9(3)4)5-6-11-8(2)10/h7H,5-6H2,1-4H3
IUPAC Name
3-(dimethylamino)butyl acetate
CAS Number
177966-56-2
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
28 27 0 0 0 0 0 0 0 0999 V2000
-1.1446 -2.0426 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1458 -0.5597 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 0.054...
Experimental Data
Activity Data
Target Ion Channel
Neuronal acetylcholine receptor subunit alpha-7/5HT3A Chimera Transiently
Uniprot Accession Number
Function
Agonist
Species
Rattus norvegicus (Rat)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: >1000000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
Room Temperature
Test Method
Binding assay ([3H] MLA)
Test Species
HEK293 cell (Homo sapiens embryonic kidney 293 cell)
Binding Information
Binding Site
Extracellular domain
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
11
Rotatable Bonds
4
logP
0.8897
Complexity
44.399
TPSA (Ų)
29.54
H-Bond Donors
0
H-Bond Acceptors
3
Ring Count
0