3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline

C13H16ClNO — CID 141346180

IUPAC3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline
SMILESCCN1CC(CCl)=Cc2cc(OC)ccc21
InChIInChI=1S/C13H16ClNO/c1-3-15-9-10(8-14)6-11-7-12(16-2)4-5-13(11)15/h4-7H,3,8-9H2,1-2H3
InChIKeyIPLUYSIRQVXFFV-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.16
Rot. Bonds3

About 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline

3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline (PubChem CID 141346180) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline.

Molecular Properties

Compound Name3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline
PubChem CID141346180
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline
SMILESCCN1CC(CCl)=Cc2cc(OC)ccc21
InChIInChI=1S/C13H16ClNO/c1-3-15-9-10(8-14)6-11-7-12(16-2)4-5-13(11)15/h4-7H,3,8-9H2,1-2H3
InChIKeyIPLUYSIRQVXFFV-UHFFFAOYSA-N
XLogP3.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline?
The IUPAC name of 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline (CID 141346180) is 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline.
What is the SMILES notation for 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline?
The canonical SMILES for 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline is CCN1CC(CCl)=Cc2cc(OC)ccc21.
What is the InChIKey of 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline?
The InChIKey is IPLUYSIRQVXFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-15-9-10(8-14)6-11-7-12(16-2)4-5-13(11)15/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline?
3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline has a molecular weight of 237.73 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-ethyl-6-methoxy-2H-quinoline is sourced from PubChem (CID 141346180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).