Common name
(2S)-2,3-dimethylbutanenitrile
IUPAC name
(2S)-2,3-dimethylbutanenitrile
SMILES
CC(C)C(C#N)C
Common name
(2S)-2,3-dimethylbutanenitrile
IUPAC name
(2S)-2,3-dimethylbutanenitrile
SMILES
CC(C)C(C#N)C
INCHI
InChI=1S/C6H11N/c1-5(2)6(3)4-7/h5-6H,1-3H3/t6-/m1/s1
FORMULA
C6H11N
Common name
(2S)-2,3-dimethylbutanenitrile
IUPAC name
(2S)-2,3-dimethylbutanenitrile
Molecular weight
97.158
clogP
1.064
clogS
-1.140
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
23.79
Number of Rings
0
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01588 | Isoaminile |
|
Cough and Cold Preparations; Respiratory System; |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 7prc_ligand_1_3.mol2 | 7prc | 1 | -5.74 | [C@H](C#N)(C)CC | 6 |
| 6prc_ligand_1_3.mol2 | 6prc | 1 | -5.69 | C(C)[C@H](C#N)C | 6 |
| 5c6o_ligand_2_33.mol2 | 5c6o | 1 | -5.66 | [C@H](C#N)(C)C(C)C | 7 |
| 4kp6_ligand_1_3.mol2 | 4kp6 | 1 | -5.44 | C(C#N)CC | 5 |
| 4kp6_ligand_1_4.mol2 | 4kp6 | 1 | -5.42 | C(C#N)CC | 5 |
| 5c6o_ligand_1_3.mol2 | 5c6o | 1 | -5.39 | C(C#N)C(C)C | 6 |
| 5c6p_ligand_2_33.mol2 | 5c6p | 1 | -5.38 | [C@@H](C#N)(C(C)C)C | 7 |
| 2nqg_ligand_2_59.mol2 | 2nqg | 1 | -5.35 | CCCC#N | 5 |
| 5c6o_ligand_2_42.mol2 | 5c6o | 1 | -5.26 | C(C#N)CC | 5 |
2524 ,
253
