Common name
N-propylaniline
IUPAC name
N-propylaniline
SMILES
CCCNc1ccccc1
Common name
N-propylaniline
IUPAC name
N-propylaniline
SMILES
CCCNc1ccccc1
INCHI
InChI=1S/C9H13N/c1-2-8-10-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
FORMULA
C9H13N
Common name
N-propylaniline
IUPAC name
N-propylaniline
Molecular weight
135.206
clogP
2.180
clogS
-2.856
Frequency
0.0007
HBond Acceptor
0
HBond Donor
1
Total PolarSurface Area
12.03
Number of Rings
1
Rotatable Bond
3
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01088 | Bepridil |
|
Antihypertensive Agents; Anti-Arrhythmia Agents; Vasodilator Agents; Calcium Channel Blockers; Cardiovascular System; Phenylalkylamine Derivatives; Non-Selective Calcium Channel Blockers; CYP2D6 Inducers; CYP2D6 Inducers (strong); | For the treatment of hypertension, and chronic stable angina (classic effort-associated angina). |
| FDBD01204 | Aprindine |
|
Anti-Arrhythmia Agents; Voltage-Gated Sodium Channel Blockers; Cardiovascular System; Antiarrhythmics, Class I and Iii; Cardiac Therapy; Antiarrythmics, Class I and Iii; Antiarrhythmics, Class Ib; CYP2D6 Inducers; CYP2D6 Inducers (strong); |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1lxf_ligand_5_75.mol2 | 1lxf | 1 | -6.88 | C(C)CN(c1ccccc1)C | 11 |
| 1lxf_ligand_4_36.mol2 | 1lxf | 1 | -6.79 | C(C)CNc1ccccc1 | 10 |
| 2g2r_ligand_4_20.mol2 | 2g2r | 1 | -6.57 | CCCN(c1ccccc1)C | 11 |
| 2hh5_ligand_3_210.mol2 | 2hh5 | 1 | -6.27 | C(C)CNc1ccccc1 | 10 |
| 2hhn_ligand_3_210.mol2 | 2hhn | 1 | -6.08 | C(Nc1ccccc1)CC | 10 |
| 4lvt_ligand_4_787.mol2 | 4lvt | 1 | -5.62 | CCCNc1ccccc1 | 10 |
| 4lvt_ligand_5_2336.mol2 | 4lvt | 0.964286 | -5.87 | CC[C@@H](Nc1ccccc1)C | 11 |
| 4lvt_ligand_4_804.mol2 | 4lvt | 0.851852 | -5.91 | c1ccccc1NC(C)C | 10 |
102 ,
11
