Common name
N-ethyl-2-methyl-propan-2-amine
IUPAC name
N-ethyl-2-methyl-propan-2-amine
SMILES
C(C)NC(C)(C)C
Common name
N-ethyl-2-methyl-propan-2-amine
IUPAC name
N-ethyl-2-methyl-propan-2-amine
SMILES
C(C)NC(C)(C)C
INCHI
InChI=1S/C6H15N/c1-5-7-6(2,3)4/h7H,5H2,1-4H3
FORMULA
C6H15N
Common name
N-ethyl-2-methyl-propan-2-amine
IUPAC name
N-ethyl-2-methyl-propan-2-amine
Molecular weight
101.190
clogP
0.782
clogS
-1.857
Frequency
0.0003
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01003 | Bupropion |
|
Antidepressive Agents, Second-Generation; Dopamine Uptake Inhibitors; Alimentary Tract and Metabolism; Nervous System; Antidepressants; Psychoanaleptics; Centrally Acting Antiobesity Products; Antiobesity Preparations, Excl. Diet Products; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of depression and as aid to smoking cessation. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3acx_ligand_2_15.mol2 | 3acx | 1 | -6.07 | C(C)(C)[NH2+]CC | 6 |
| 4eki_ligand_3_100.mol2 | 4eki | 1 | -6.04 | C(C)(C)[NH2+]CC | 6 |
| 4eki_ligand_4_195.mol2 | 4eki | 1 | -6.04 | CC[N@H+](C)C(C)C | 7 |
| 2c4f_ligand_2_30.mol2 | 2c4f | 1 | -5.89 | [NH2+](C(C)C)C(C)C | 7 |
| 4wvl_ligand_3_340.mol2 | 4wvl | 1 | -5.85 | C(C)(C)[NH2+]CC | 6 |
| 4wvl_ligand_4_1325.mol2 | 4wvl | 1 | -5.80 | CC[N@H+](C)C(C)C | 7 |
| 2fwz_ligand_2_0.mol2 | 2fwz | 1 | -5.47 | CC[NH2+]C(C)C | 6 |
| 3myg_ligand_3_25.mol2 | 3myg | 1 | -5.36 | C(C)[N@H+](C)C(C)C | 7 |
| 4bhf_ligand_2_1.mol2 | 4bhf | 0.857143 | -6.47 | [N+](C)(C)(C)C(C)C | 7 |
280 ,
29
