2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline

C16H20ClN — CID 82448488

IUPAC2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline
SMILESCc1ccc2c(CCl)cc(C(C)(C)C)nc2c1C
InChIInChI=1S/C16H20ClN/c1-10-6-7-13-12(9-17)8-14(16(3,4)5)18-15(13)11(10)2/h6-8H,9H2,1-5H3
InChIKeyLZPUUYVZGSLYKH-UHFFFAOYSA-N
MW261.80 g/mol
LogP4.89
Rot. Bonds1

About 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline

2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline (PubChem CID 82448488) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline.

Molecular Properties

Compound Name2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline
PubChem CID82448488
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline
SMILESCc1ccc2c(CCl)cc(C(C)(C)C)nc2c1C
InChIInChI=1S/C16H20ClN/c1-10-6-7-13-12(9-17)8-14(16(3,4)5)18-15(13)11(10)2/h6-8H,9H2,1-5H3
InChIKeyLZPUUYVZGSLYKH-UHFFFAOYSA-N
XLogP4.89
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.89
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)-7,8-dimethylquinoline?
The IUPAC name of 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline (CID 82448488) is 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline.
What is the SMILES notation for 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline?
The canonical SMILES for 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline is Cc1ccc2c(CCl)cc(C(C)(C)C)nc2c1C.
What is the InChIKey of 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline?
The InChIKey is LZPUUYVZGSLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-10-6-7-13-12(9-17)8-14(16(3,4)5)18-15(13)11(10)2/h6-8H,9H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline?
2-tert-butyl-4-(chloromethyl)-7,8-dimethylquinoline has a molecular weight of 261.80 g/mol, XLogP of 4.89, 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)-7,8-dimethylquinoline is sourced from PubChem (CID 82448488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).