Common name
2-(4-chlorophenyl)ethanamine
IUPAC name
2-(4-chlorophenyl)ethanamine
SMILES
C(c1ccc(cc1)Cl)CN
Common name
2-(4-chlorophenyl)ethanamine
IUPAC name
2-(4-chlorophenyl)ethanamine
SMILES
C(c1ccc(cc1)Cl)CN
INCHI
InChI=1S/C8H10ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
FORMULA
C8H10ClN
Common name
2-(4-chlorophenyl)ethanamine
IUPAC name
2-(4-chlorophenyl)ethanamine
Molecular weight
155.625
clogP
2.404
clogS
-2.843
Frequency
0.0003
HBond Acceptor
0
HBond Donor
2
Total PolarSurface Area
26.02
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00070 | Baclofen |
|
Muscle Relaxants, Central; Neuromuscular Agents; Muscle Relaxants, Skeletal; Musculo-Skeletal System; Muscle Relaxants, Centrally Acting Agents; Muscle Relaxants; GABA-B Receptor Agonists; | For the alleviation of signs and symptoms of spasticity resulting from multiple sclerosis, particularly for the relief of flexor spasms and concomitant pain, clonus, and muscular rigidity. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5em5_ligand_3_19.mol2 | 5em5 | 1 | -6.63 | C(Cc1ccc(cc1)Cl)[NH3+] | 10 |
| 2uw8_ligand_2_2.mol2 | 2uw8 | 1 | -6.47 | C(C[NH3+])c1ccc(cc1)Cl | 10 |
| 2uw5_ligand_2_0.mol2 | 2uw5 | 1 | -6.44 | c1(ccc(Cl)cc1)CC[NH3+] | 10 |
| 2uw6_ligand_2_0.mol2 | 2uw6 | 1 | -6.24 | [NH3+]CCc1ccc(Cl)cc1 | 10 |
| 2uw8_ligand.mol2 | 2uw8 | 0.888889 | -8.11 | c1cc(ccc1[C@@H](c1ccccc1)C[NH3+])Cl | 17 |
| 3ebh_ligand_2_1.mol2 | 3ebh | 0.71875 | -7.25 | c1(ccccc1)CC[NH3+] | 9 |
105 ,
11
