IUPAC name
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
SMILES
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
Compound class
Antidepressive Agents, Second-Generation; Dopamine Uptake Inhibitors; Alimentary Tract and Metabolism; Nervous System; Antidepressants; Psychoanaleptics; Centrally Acting Antiobesity Products; Antiobesity Preparations, Excl. Diet Products; Cytochrome P-450 CYP1A2 Inhibitors; Cytochrome P-450 CYP2C9 Inhibitors; Cytochrome P-450 CYP1A2 Inducers; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C9 Inducers; Cytochrome P-450 CYP2C8 Inducers; Cytochrome P-450 CYP2B6 Inducers; Cytochrome P-450 CYP2B6 Inhibitors; CYP2A6 Inhibitors; CYP2A6 Inhibitors (strong); CYP2A6 Inhibitors (moderate); CYP2A6 Inducers; CYP2A6 Inducers (strong); CYP2B6 Inhibitors (strong); CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP2E1 Inhibitors; CYP2E1 Inducers; CYP2E1 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For the treatment of depression and as aid to smoking cessation.
Common name
Bupropion
IUPAC name
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
SMILES
CC(NC(C)(C)C)C(=O)C1=CC(Cl)=CC=C1
INCHI
InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
FORMULA
C13H18ClNO
Common name
Bupropion
IUPAC name
2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one
Molecular weight
239.741
clogP
3.352
clogS
-4.061
HBond Acceptor
1
HBond Donor
1
Total Polar Surface Area
29.1
Number of Rings
1
Rotatable Bond
4
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00012 | isobutane |
|
C(C)(C)C | 0.0611 |
| FDBF00016 | chlorobenzene |
|
c1ccc(cc1)Cl | 0.0718 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00241 | 2-methylpropan-2-amine |
|
CC(N)(C)C | 0.0076 |
| FDBF00736 | propanal |
|
O=CCC | 0.0065 |
| FDBF02602 | 3-chlorobenzaldehyde |
|
O=Cc1cc(ccc1)Cl | 0.0003 |
| FDBF02603 | N-ethyl-2-methyl-propan-2-amine |
|
C(C)NC(C)(C)C | 0.0003 |
| FDBF02604 | (2S)-2-aminopropanal |
|
C(C)(N)C=O | 0.0003 |
| FDBF02605 | (2S)-2-(tert-butylamino)propanal |
|
C(C)(NC(C)(C)C)C=O | 0.0003 |
| FDBF02606 | (2S)-2-amino-1-(3-chlorophenyl)propan-1-one |
|
C(C)(N)C(=O)c1cc(ccc1)Cl | 0.0003 |
