4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline

C17H13Cl2NO — CID 106769583

IUPAC4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
SMILESCc1ccc(Oc2ncc(CCl)c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO/c1-11-6-7-16(15(19)8-11)21-17-14-5-3-2-4-13(14)12(9-18)10-20-17/h2-8,10H,9H2,1H3
InChIKeyBXYWPJHCPGHLFD-UHFFFAOYSA-N
MW318.20 g/mol
LogP5.73
Rot. Bonds3

About 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline

4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline (PubChem CID 106769583) has the molecular formula C17H13Cl2NO and a molecular weight of 318.20 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
PubChem CID106769583
Molecular FormulaC17H13Cl2NO
Molecular Weight318.20 g/mol
Exact Mass317.04
IUPAC Name4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
SMILESCc1ccc(Oc2ncc(CCl)c3ccccc23)c(Cl)c1
InChIInChI=1S/C17H13Cl2NO/c1-11-6-7-16(15(19)8-11)21-17-14-5-3-2-4-13(14)12(9-18)10-20-17/h2-8,10H,9H2,1H3
InChIKeyBXYWPJHCPGHLFD-UHFFFAOYSA-N
XLogP5.73
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.20
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449
4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
CID 106769473
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
[1-(2-chloro-4-fluorophenoxy)isoquinolin-4-yl]methanamine
CID 106777368
5-bromo-3-(chloromethyl)-2-(2-chloro-5-methylphenoxy)pyridine
CID 63447244
5-bromo-3-chloro-2-(2-chloro-4-methylphenoxy)pyridine
CID 103583695
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
5-bromo-3-(chloromethyl)-2-(2,4-dimethylphenoxy)pyridine
CID 63446322

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline (CID 106769583) is 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline is Cc1ccc(Oc2ncc(CCl)c3ccccc23)c(Cl)c1.
What is the InChIKey of 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline?
The InChIKey is BXYWPJHCPGHLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO/c1-11-6-7-16(15(19)8-11)21-17-14-5-3-2-4-13(14)12(9-18)10-20-17/h2-8,10H,9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline?
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline has a molecular weight of 318.20 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline is sourced from PubChem (CID 106769583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).