2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol

C18H16ClNO — CID 106866612

IUPAC2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol
SMILESCc1ccc(CC(O)c2cncc3ccccc23)c(Cl)c1
InChIInChI=1S/C18H16ClNO/c1-12-6-7-13(17(19)8-12)9-18(21)16-11-20-10-14-4-2-3-5-15(14)16/h2-8,10-11,18,21H,9H2,1H3
InChIKeyXYTRSHSOUORIQN-UHFFFAOYSA-N
MW297.79 g/mol
LogP4.47
Rot. Bonds3

About 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol

2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol (PubChem CID 106866612) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol
PubChem CID106866612
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol
SMILESCc1ccc(CC(O)c2cncc3ccccc23)c(Cl)c1
InChIInChI=1S/C18H16ClNO/c1-12-6-7-13(17(19)8-12)9-18(21)16-11-20-10-14-4-2-3-5-15(14)16/h2-8,10-11,18,21H,9H2,1H3
InChIKeyXYTRSHSOUORIQN-UHFFFAOYSA-N
XLogP4.47
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-bis(2-chloro-4-methylphenyl)ethanol
CID 106868189
1-(2-aminophenyl)-2-(2-chloro-4-methylphenyl)ethanol
CID 106867344
2-(4-chlorophenyl)-1-isoquinolin-4-ylethanol
CID 63939969
2-(2-chloro-4-methylphenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 106868019
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
2-(2-chloro-4-methylphenyl)-1-(2,3-dimethylphenyl)ethanol
CID 106866259
2-(2-chloro-6-fluorophenyl)-1-isoquinolin-4-ylethanol
CID 63939585
2-(2-chloro-4-methylphenyl)-1-(5-chloro-2-methylphenyl)ethanol
CID 106868133
2-(5-ethylthiophen-2-yl)-1-isoquinolin-4-ylethanol
CID 104504624
2-(2-chloro-4-methylphenyl)-1-pyrazin-2-ylethanol
CID 106867263
2-(2-bromo-5-fluorophenyl)-1-isoquinolin-4-ylethanol
CID 104504568
2-(2-chloro-4-methylphenyl)-1-(3,4-dichlorophenyl)ethanol
CID 106866180

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol (CID 106866612) is 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol is Cc1ccc(CC(O)c2cncc3ccccc23)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol?
The InChIKey is XYTRSHSOUORIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-12-6-7-13(17(19)8-12)9-18(21)16-11-20-10-14-4-2-3-5-15(14)16/h2-8,10-11,18,21H,9H2,1H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol?
2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol has a molecular weight of 297.79 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-isoquinolin-4-ylethanol is sourced from PubChem (CID 106866612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).