4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline

C17H14ClNO2 — CID 106769529

IUPAC4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
SMILESCOc1ccccc1Oc1ncc(CCl)c2ccccc12
InChIInChI=1S/C17H14ClNO2/c1-20-15-8-4-5-9-16(15)21-17-14-7-3-2-6-13(14)12(10-18)11-19-17/h2-9,11H,10H2,1H3
InChIKeyGICXBWSKTAFMTA-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.77
Rot. Bonds4

About 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline

4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline (PubChem CID 106769529) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
PubChem CID106769529
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
SMILESCOc1ccccc1Oc1ncc(CCl)c2ccccc12
InChIInChI=1S/C17H14ClNO2/c1-20-15-8-4-5-9-16(15)21-17-14-7-3-2-6-13(14)12(10-18)11-19-17/h2-9,11H,10H2,1H3
InChIKeyGICXBWSKTAFMTA-UHFFFAOYSA-N
XLogP4.77
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
1-(2-chloro-4-fluorophenoxy)-4-(chloromethyl)isoquinoline
CID 106769449
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
CID 106769473
4-(chloromethyl)-1-(5-fluoro-2-methylphenoxy)isoquinoline
CID 106769677
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583
1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
[1-(2-chlorophenoxy)isoquinolin-4-yl]methanamine
CID 106777391
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline
CID 106769612
1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769652
4-(chloromethyl)-1-(3,4-dimethylcyclohexyl)oxyisoquinoline
CID 106769614

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline (CID 106769529) is 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline is COc1ccccc1Oc1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline?
The InChIKey is GICXBWSKTAFMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c1-20-15-8-4-5-9-16(15)21-17-14-7-3-2-6-13(14)12(10-18)11-19-17/h2-9,11H,10H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline?
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline has a molecular weight of 299.76 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline is sourced from PubChem (CID 106769529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).