Molecular Details
DICL_CP_0318184
- N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
Basic Molecular Information
Basic Information
DICL ID
DICL_CP_0318184
PubChem CID
Molecular Formula
C17H21NO Molecular Weight
255.361 g/mol
Synonyms/Alias
[Tomoxetine; 63940-51-2; N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine; (S)-Tomoxetine; N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine; Methyl-(3-phenyl-3-o-tolyloxy-propyl)-amine; (R)-Tomoxetin...
InChI Key
VHGCDTVCOLNTBX-UHFFFAOYSA-N
InChI
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3
IUPAC Name
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CAS Number
83015-26-3
Structure Information
Chemical Structure Visualization
SMILES Notation
2D Molecular Drawing
Carbon (C)
Hydrogen (H)
Oxygen (O)
Nitrogen (N)
Sulfur (S)
SDF
40 41 0 0 0 0 0 0 0 0999 V2000
2.3857 1.4005 -2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 0.6683 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 0.455...
Experimental Data
Activity Data
Target Ion Channel
Gamma-aminobutyric acid receptor subunit alpha-1
Uniprot Accession Number
Function
Antagonist
Species
Bos taurus (Bovine)
IC50
N/A (Not available)
EC50
N/A (Not available)
Ki
Ki: 1000 nM
Kd
N/A (Not available)
Inhibition
N/A (Not available)
Experimental Conditions
pH
pH 7.4
Holding Potential
Not specified
Temperature
25 °C
Test Method
Binding assay
Test Species
Not specified
Binding Information
Binding Site
Not specified
Binding Site Residue
Not specified
Disease Information
Related Disease
Not specified
References
Computed Properties
Heavy Atom Count
19
Rotatable Bonds
6
logP
3.7246
Complexity
79.5337
TPSA (Ų)
21.26
H-Bond Donors
1
H-Bond Acceptors
2
Ring Count
2