2-tert-butyl-4-(chloromethyl)quinoline

C14H16ClN — CID 82447800

IUPAC2-tert-butyl-4-(chloromethyl)quinoline
SMILESCC(C)(C)c1cc(CCl)c2ccccc2n1
InChIInChI=1S/C14H16ClN/c1-14(2,3)13-8-10(9-15)11-6-4-5-7-12(11)16-13/h4-8H,9H2,1-3H3
InChIKeyUFZCEBOUMXCGBN-UHFFFAOYSA-N
MW233.74 g/mol
LogP4.27
Rot. Bonds1

About 2-tert-butyl-4-(chloromethyl)quinoline

2-tert-butyl-4-(chloromethyl)quinoline (PubChem CID 82447800) has the molecular formula C14H16ClN and a molecular weight of 233.74 g/mol. Its IUPAC name is 2-tert-butyl-4-(chloromethyl)quinoline.

Molecular Properties

Compound Name2-tert-butyl-4-(chloromethyl)quinoline
PubChem CID82447800
Molecular FormulaC14H16ClN
Molecular Weight233.74 g/mol
Exact Mass233.10
IUPAC Name2-tert-butyl-4-(chloromethyl)quinoline
SMILESCC(C)(C)c1cc(CCl)c2ccccc2n1
InChIInChI=1S/C14H16ClN/c1-14(2,3)13-8-10(9-15)11-6-4-5-7-12(11)16-13/h4-8H,9H2,1-3H3
InChIKeyUFZCEBOUMXCGBN-UHFFFAOYSA-N
XLogP4.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(chloromethyl)quinoline?
The IUPAC name of 2-tert-butyl-4-(chloromethyl)quinoline (CID 82447800) is 2-tert-butyl-4-(chloromethyl)quinoline.
What is the SMILES notation for 2-tert-butyl-4-(chloromethyl)quinoline?
The canonical SMILES for 2-tert-butyl-4-(chloromethyl)quinoline is CC(C)(C)c1cc(CCl)c2ccccc2n1.
What is the InChIKey of 2-tert-butyl-4-(chloromethyl)quinoline?
The InChIKey is UFZCEBOUMXCGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN/c1-14(2,3)13-8-10(9-15)11-6-4-5-7-12(11)16-13/h4-8H,9H2,1-3H3.
What are the key properties of 2-tert-butyl-4-(chloromethyl)quinoline?
2-tert-butyl-4-(chloromethyl)quinoline has a molecular weight of 233.74 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(chloromethyl)quinoline is sourced from PubChem (CID 82447800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).