Common name
(2R)-N,N-dimethylbutan-2-amine
IUPAC name
(2R)-N,N-dimethylbutan-2-amine
SMILES
N(C)(C)C(CC)C
Common name
(2R)-N,N-dimethylbutan-2-amine
IUPAC name
(2R)-N,N-dimethylbutan-2-amine
SMILES
N(C)(C)C(CC)C
INCHI
InChI=1S/C6H15N/c1-5-6(2)7(3)4/h6H,5H2,1-4H3/t6-/m1/s1
FORMULA
C6H15N
Common name
(2R)-N,N-dimethylbutan-2-amine
IUPAC name
(2R)-N,N-dimethylbutan-2-amine
Molecular weight
101.190
clogP
0.492
clogS
-1.141
Frequency
0.0007
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00218 | Methadone |
|
Analgesics; Analgesics, Opioid; Narcotics; Antitussive Agents; Nervous System; Drugs Used in Addictive Disorders; Opioids; Diphenylpropylamine Derivatives; Drugs Used in Opioid Dependence; 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 CYP2C19 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; Antiemetics Antagonists; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For the treatment of dry cough, drug withdrawal syndrome, opioid type drug dependence, and pain. |
| FDBD01207 | Methadyl Acetate |
|
Analgesics, Opioid; Narcotics; | Used mainly in the treatment of narcotic dependence. |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fmu_ligand_4_35.mol2 | 4fmu | 1 | -6.36 | [C@@H]([NH2+]C)(C)CC | 6 |
| 2vie_ligand_3_348.mol2 | 2vie | 1 | -6.23 | C(C)(C)(CC)[NH2+]C | 7 |
| 3iut_ligand_2_9.mol2 | 3iut | 1 | -6.08 | C[NH2+][C@@H](C)C(C)C | 7 |
| 2ogz_ligand_3_25.mol2 | 2ogz | 1 | -5.79 | C([C@@H](C)[NH2+]C)C | 6 |
| 3mj2_ligand_2_27.mol2 | 3mj2 | 1 | -5.63 | C(C)(C)(C)[C@@H]([NH2+]C)C | 8 |
| 4bgk_ligand_3_3.mol2 | 4bgk | 0.888889 | -6.34 | [N+](C)(C)(C)CCC | 7 |
| 4fmu_ligand_2_22.mol2 | 4fmu | 0.888889 | -6.21 | C[NH2+]CCC | 5 |
219 ,
22
