2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C14H27NO3 — CID 81103665

IUPAC2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOCC(O)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H27NO3/c1-2-18-11-13(16)10-15-8-7-14(17)6-4-3-5-12(14)9-15/h12-13,16-17H,2-11H2,1H3
InChIKeyLARQVCAEUIWWLU-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.01
Rot. Bonds5

About 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81103665) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81103665
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCOCC(O)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C14H27NO3/c1-2-18-11-13(16)10-15-8-7-14(17)6-4-3-5-12(14)9-15/h12-13,16-17H,2-11H2,1H3
InChIKeyLARQVCAEUIWWLU-UHFFFAOYSA-N
XLogP1.01
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

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Related Compounds

2-(3-chloro-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 112561817
1-(4,4-dimethylpiperidin-1-yl)-3-ethoxypropan-2-ol
CID 63931924
1-ethoxy-3-(3-ethylpyrrolidin-1-yl)propan-2-ol
CID 115688741
1-ethoxy-3-(3-propan-2-ylpyrrolidin-1-yl)propan-2-ol
CID 115688731
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
CID 81115110
2-(2-piperidin-1-ylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286638
1-ethoxy-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 63932738
1-ethoxy-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-2-ol
CID 79089781
2-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 114286627
1-(3,4-dimethylpyrrolidin-1-yl)-3-ethoxypropan-2-ol
CID 79038151
4-cyclopentyl-1-ethylazepan-4-ol
CID 65077802

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81103665) is 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCOCC(O)CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is LARQVCAEUIWWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-2-18-11-13(16)10-15-8-7-14(17)6-4-3-5-12(14)9-15/h12-13,16-17H,2-11H2,1H3.
What are the key properties of 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 257.37 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxypropyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81103665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).