Common name
2-(3-methoxyphenyl)ethanamine
IUPAC name
2-(3-methoxyphenyl)ethanamine
SMILES
c1(cc(ccc1)OC)CCN
Common name
2-(3-methoxyphenyl)ethanamine
IUPAC name
2-(3-methoxyphenyl)ethanamine
SMILES
c1(cc(ccc1)OC)CCN
INCHI
InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3
FORMULA
C9H13NO
Common name
2-(3-methoxyphenyl)ethanamine
IUPAC name
2-(3-methoxyphenyl)ethanamine
Molecular weight
151.206
clogP
1.766
clogS
-2.352
Frequency
0.0003
HBond Acceptor
1
HBond Donor
2
Total PolarSurface Area
35.25
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01120 | Bevantolol |
|
Adrenergic beta-1 Receptor Antagonists; Adrenergic alpha-1 Receptor Antagonists; Cardiovascular System; Beta Blocking Agents, Selective; Beta Blocking Agents; Beta Blocking Agents, Selective, and Thiazides; Beta Blocking Agents and Thiazides; | For the treatment of angina pectoris and hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2uzv_ligand_4_0.mol2 | 2uzv | 1 | -6.06 | COc1cccc(CC[NH3+])c1 | 11 |
| 2uzv_ligand_5_0.mol2 | 2uzv | 0.888889 | -6.36 | COc1cccc(C[C@H]([NH3+])C)c1 | 12 |
| 1w2k_ligand_3_38.mol2 | 1w2k | 0.833333 | -5.86 | C(=O)(N)Cc1cc(OC)ccc1 | 12 |
| 1w7x_ligand_3_22.mol2 | 1w7x | 0.833333 | -5.86 | O=C(N)Cc1cc(OC)ccc1 | 12 |
| 4rwj_ligand_3_24.mol2 | 4rwj | 0.825 | -7.32 | CCc1cccc(c1)OC | 10 |
| 4v05_ligand_3_30.mol2 | 4v05 | 0.825 | -7.24 | O(C)c1cc(ccc1)CC | 10 |
| 4rwj_ligand_3_30.mol2 | 4rwj | 0.825 | -7.17 | CCc1cc(ccc1)OC | 10 |
| 4v05_ligand_3_24.mol2 | 4v05 | 0.825 | -7.17 | O(C)c1cccc(c1)CC | 10 |
| 4nk9_ligand_3_8.mol2 | 4nk9 | 0.825 | -7.00 | C(c1cc(OC)ccc1)C | 10 |
| 4nk9_ligand_3_36.mol2 | 4nk9 | 0.825 | -6.89 | O(C)c1cc(CC)ccc1 | 10 |
100 ,
11
