isoetharine
C₁₃H₂₁NO₃·239.310 g/mol·CID 3762
IUPAC: 4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol
Also known as: Isoetarine, Dilabron, Etyprenaline, Isoetarin, 530-08-5 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
239.310g/mol
Exact Mass
239.152144Da
Monoisotopic Mass
239.152144Da
XLogP
1.7
Polar Surface Area
72.7Ų
Complexity
223
Formal Charge
0
H-Bond Donors
4
H-Bond Acceptors
4
Rotatable Bonds
5
Heavy Atoms
17
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 239.3 g/mol
MW ≤ 500
✓ 1.7
LogP ≤ 5
✓ 4
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h5-8,10,13-17H,4H2,1-3H3
Isomers8 compounds with formula C₁₃H₂₁NO₃
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 2083 · 239.3 g/mol
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 123600 · 239.3 g/mol
1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 71213 · 239.3 g/mol
(2S)-1-(2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 3034006 · 239.3 g/mol
1-(4-ethoxy-2,5-dimethoxyphenyl)propan-2-amine
CID 542053 · 239.3 g/mol
2-(3,5-dimethoxy-4-propoxyphenyl)ethanamine
CID 15102790 · 239.3 g/mol
1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 10354230 · 239.3 g/mol
(E)-4-oxo-4-[(3,3,5-trimethylcyclohexyl)amino]but-2-enoic acid
CID 5826002 · 239.3 g/mol