[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol

C16H22ClNO — CID 43620553

IUPAC[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol
SMILESOCc1c(Cl)cccc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H22ClNO/c17-15-6-3-7-16(14(15)11-19)18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,12-13,19H,1-2,4-5,8-11H2
InChIKeyHQFFCXXLGBNJEV-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.85
Rot. Bonds2

About [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol

[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol (PubChem CID 43620553) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol.

Molecular Properties

Compound Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol
PubChem CID43620553
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol
SMILESOCc1c(Cl)cccc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H22ClNO/c17-15-6-3-7-16(14(15)11-19)18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,12-13,19H,1-2,4-5,8-11H2
InChIKeyHQFFCXXLGBNJEV-UHFFFAOYSA-N
XLogP3.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol with MolForge

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Related Compounds

2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620561
[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-6-chlorophenyl]methanol
CID 82750860
2-[1-[3-chloro-2-(hydroxymethyl)phenyl]piperidin-3-yl]ethanol
CID 107227924
[2-chloro-6-[4-(dimethylamino)piperidin-1-yl]phenyl]methanol
CID 43586235
[2-chloro-6-(4-propylpiperidin-1-yl)phenyl]methanol
CID 55050268
[2-chloro-6-(4-ethoxypiperidin-1-yl)phenyl]methanol
CID 61221101
[2-chloro-6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]methanamine
CID 81198314
2-[1-[3-chloro-2-(hydroxymethyl)phenyl]piperidin-4-yl]acetamide
CID 54989374
(2-chloro-6-thiomorpholin-4-ylphenyl)methanol
CID 43121109
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
CID 114067019
[2-chloro-6-(2-methylpyrrolidin-1-yl)phenyl]methanol
CID 60974509
[2-chloro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 62993803

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol?
The IUPAC name of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol (CID 43620553) is [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol.
What is the SMILES notation for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol?
The canonical SMILES for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol is OCc1c(Cl)cccc1N1CCC2CCCCC2C1.
What is the InChIKey of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol?
The InChIKey is HQFFCXXLGBNJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-15-6-3-7-16(14(15)11-19)18-9-8-12-4-1-2-5-13(12)10-18/h3,6-7,12-13,19H,1-2,4-5,8-11H2.
What are the key properties of [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol?
[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol has a molecular weight of 279.81 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-chlorophenyl]methanol is sourced from PubChem (CID 43620553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).