IUPAC name
4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol
SMILES
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
Compound class
Cardiovascular System; Cardiac Therapy; Adrenergic and Dopaminergic Agents; Cardiac Stimulants Excl. Cardiac Glycosides; Beta2 Agonists;
Therapeutic area
Used to elicit acute cardiovascular responses (cardiac stumulant), similar to those produced by exercise, in order to aid in diagnosing the presence or absence of coronary artery disease (CAD) in patients who cannot exercise adequately.
Common name
Arbutamine
IUPAC name
4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol
SMILES
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1
INCHI
InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1
FORMULA
C18H23NO4
Common name
Arbutamine
IUPAC name
4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol
Molecular weight
317.380
clogP
2.713
clogS
-3.660
HBond Acceptor
4
HBond Donor
5
Total Polar Surface Area
92.95
Number of Rings
2
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00006 | phenol |
|
c1ccc(cc1)O | 0.0897 |
| FDBF00030 | butan-1-amine |
|
C(CCN)C | 0.0106 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00069 | N-methylpropan-1-amine |
|
N(CCC)C | 0.0148 |
| FDBF00072 | N-methylbutan-1-amine |
|
N(CCCC)C | 0.0034 |
| FDBF01890 | 4-butylphenol |
|
c1(ccc(cc1)O)CCCC | 0.0007 |
| FDBF02505 | 4-propylphenol |
|
C(C)Cc1ccc(cc1)O | 0.0014 |
