3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol

C20H31NO2 — CID 142209918

IUPAC3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol
SMILESCCc1ccc(O)c(OC)c1C12CCCCC1C(C)N(C)CC2
InChIInChI=1S/C20H31NO2/c1-5-15-9-10-17(22)19(23-4)18(15)20-11-7-6-8-16(20)14(2)21(3)13-12-20/h9-10,14,16,22H,5-8,11-13H2,1-4H3
InChIKeyCMMHAHLVNAPAOG-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.12
Rot. Bonds3

About 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol

3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol (PubChem CID 142209918) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol.

Molecular Properties

Compound Name3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol
PubChem CID142209918
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol
SMILESCCc1ccc(O)c(OC)c1C12CCCCC1C(C)N(C)CC2
InChIInChI=1S/C20H31NO2/c1-5-15-9-10-17(22)19(23-4)18(15)20-11-7-6-8-16(20)14(2)21(3)13-12-20/h9-10,14,16,22H,5-8,11-13H2,1-4H3
InChIKeyCMMHAHLVNAPAOG-UHFFFAOYSA-N
XLogP4.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol with MolForge

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Related Compounds

(1R,4aS,8aR)-4a-(3-hydroxy-2-methoxy-6-methylphenyl)-1,2-dimethyl-3,4,5,8a-tetrahydro-1H-isoquinolin-6-one
CID 155121447
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4-diol;hydrochloride
CID 6916339
(1R,9R,10R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 5492872
5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-2,4-dimethylaniline
CID 145186946
(1R,9S,10R)-4-hydroxy-3,11,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162939276
(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-ol
CID 5486051
(1R,9R,10R)-4-hydroxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
CID 21457301
4a-(6-ethyl-2-hydroxy-3-methoxyphenyl)-1,2,6-trimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-ol
CID 162383818
N-[2-amino-5-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-methylphenyl]-2-chloroacetamide
CID 145186929
[2-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-6-methoxyphenyl] trifluoromethanesulfonate
CID 102234491
(1S)-3-methoxy-10,13-dimethyl-1-propyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;propane
CID 143631402
(1R,9S,10R)-17-[2-(3,4,5-trimethoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 3047863

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol?
The IUPAC name of 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol (CID 142209918) is 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol.
What is the SMILES notation for 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol?
The canonical SMILES for 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol is CCc1ccc(O)c(OC)c1C12CCCCC1C(C)N(C)CC2.
What is the InChIKey of 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol?
The InChIKey is CMMHAHLVNAPAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-5-15-9-10-17(22)19(23-4)18(15)20-11-7-6-8-16(20)14(2)21(3)13-12-20/h9-10,14,16,22H,5-8,11-13H2,1-4H3.
What are the key properties of 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol?
3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol has a molecular weight of 317.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)-4-ethyl-2-methoxyphenol is sourced from PubChem (CID 142209918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).