Common name
N,N,3-trimethylbutan-1-amine
IUPAC name
N,N,3-trimethylbutan-1-amine
SMILES
C(N(C)C)CC(C)C
Common name
N,N,3-trimethylbutan-1-amine
IUPAC name
N,N,3-trimethylbutan-1-amine
SMILES
C(N(C)C)CC(C)C
INCHI
InChI=1S/C7H17N/c1-7(2)5-6-8(3)4/h7H,5-6H2,1-4H3
FORMULA
C7H17N
Common name
N,N,3-trimethylbutan-1-amine
IUPAC name
N,N,3-trimethylbutan-1-amine
Molecular weight
115.217
clogP
0.922
clogS
-1.568
Frequency
0.0003
HBond Acceptor
1
HBond Donor
0
Total PolarSurface Area
3.24
Number of Rings
0
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00955 | Sibutramine |
|
Appetite Depressants; Antidepressive Agents; Stimulants; Alimentary Tract and Metabolism; Centrally Acting Antiobesity Products; Antiobesity Preparations, Excl. Diet Products; CYP3A4 Inhibitors; | For the treatment of obesity. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1p0y_ligand_3_3.mol2 | 1p0y | 1 | -6.17 | C([NH2+]C)CCC | 6 |
| 1w6j_ligand_5_786.mol2 | 1w6j | 1 | -6.10 | C(C[NH+](C)C)CC | 7 |
| 1vsn_ligand_3_111.mol2 | 1vsn | 1 | -6.09 | C(CC(C)C)[NH2+]C | 7 |
| 1h3b_ligand_5_210.mol2 | 1h3b | 1 | -6.08 | C(CC)C[NH+](C)C | 7 |
| 2p1c_ligand_5_77.mol2 | 2p1c | 1 | -6.07 | CCCC[NH+](C)C | 7 |
| 4zun_ligand_4_30.mol2 | 4zun | 1 | -6.07 | [NH2+](C)CCCC | 6 |
| 1gsz_ligand_5_786.mol2 | 1gsz | 1 | -6.04 | C[NH+](C)CCCC | 7 |
| 1w6j_ligand_4_480.mol2 | 1w6j | 1 | -6.04 | C(C[NH2+]C)CC | 6 |
| 1o6r_ligand_5_210.mol2 | 1o6r | 1 | -6.03 | C(CC)C[NH+](C)C | 7 |
163 ,
17
