Molecular Details
DICL_CP_0309816
- 1-(2,6-dimethylphenoxy)propan-2-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0309816
PubChem CID
Molecular Formula
C11H17NO Molecular Weight
179.263 g/mol
Synonyms/Alias
['Mexiletine'; '31828-71-4'; '1-(2;6-dimethylphenoxy)propan-2-amine'; '1-(2;6-Dimethylphenoxy)-2-propanamine'; 'Mexiletina'; 'Mexitil'; ...
InChI Key
VLPIATFUUWWMKC-UHFFFAOYSA-N
InChI
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
IUPAC Name
1-(2,6-dimethylphenoxy)propan-2-amine
CAS Number
31828-71-4
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
30 30 0 0 0 0 0 0 0 0999 V2000
-1.3346 -1.9319 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -0.9135 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 0.135...
Experimental Data
Activity Data
Target Ion Channel
Sodium channel protein type 5 subunit alpha
Uniprot Accession Number
Function
Inhibitor
Species
Homo sapiens (Human)
IC50
IC50: 3000 nM
EC50
N/A (Not available)
Ki
N/A (Not available)
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
Not mention
Holding Potential
Not mention mV
Temperature
Not mention
Test Method
Patch-clamping
Test Species
HEK cell
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
13
Rotatable Bonds
3
logP
2.0294
Complexity
55.0604
TPSA (Ų)
35.25
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
1