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

C18H27NO2 — CID 115996043

IUPAC2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(O)c1ccccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C18H27NO2/c1-2-17(20)15-8-3-4-9-16(15)19-12-11-18(21)10-6-5-7-14(18)13-19/h3-4,8-9,14,17,20-21H,2,5-7,10-13H2,1H3
InChIKeyGAAKPXRIQLCIIQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.26
Rot. Bonds3

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

2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 115996043) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID115996043
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(O)c1ccccc1N1CCC2(O)CCCCC2C1
InChIInChI=1S/C18H27NO2/c1-2-17(20)15-8-3-4-9-16(15)19-12-11-18(21)10-6-5-7-14(18)13-19/h3-4,8-9,14,17,20-21H,2,5-7,10-13H2,1H3
InChIKeyGAAKPXRIQLCIIQ-UHFFFAOYSA-N
XLogP3.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[2-[(1S)-1-aminopropyl]phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 103959060
1-[2-(3-methylpiperidin-1-yl)phenyl]propan-1-ol
CID 112678761
2-[3-fluoro-2-(1-hydroxyethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097071
2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098236
1-[2-(3-ethylpiperidin-1-yl)phenyl]propan-1-ol
CID 112678826
(1R)-1-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]phenyl]propan-1-ol
CID 113359067
1-[2-(4-cyclopentylpiperazin-1-yl)phenyl]propan-1-ol
CID 115995985
(1R)-1-[2-(4-cyclopentylpiperazin-1-yl)phenyl]propan-1-ol
CID 103960071
(1R)-1-(2-piperidin-1-ylphenyl)propan-1-ol
CID 103959701
2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095350
(1R)-1-[2-(4-ethylazepan-1-yl)phenyl]propan-1-ol
CID 103960194
(1S)-1-[2-[3-(trifluoromethyl)piperidin-1-yl]phenyl]propan-1-ol
CID 103960219

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 115996043) is 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCC(O)c1ccccc1N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is GAAKPXRIQLCIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-17(20)15-8-3-4-9-16(15)19-12-11-18(21)10-6-5-7-14(18)13-19/h3-4,8-9,14,17,20-21H,2,5-7,10-13H2,1H3.
What are the key properties of 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 289.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxypropyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 115996043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).