6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline

C14H15Cl2N — CID 63531222

IUPAC6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline
SMILESCCC(C)c1ccc2nc(Cl)c(CCl)cc2c1
InChIInChI=1S/C14H15Cl2N/c1-3-9(2)10-4-5-13-11(6-10)7-12(8-15)14(16)17-13/h4-7,9H,3,8H2,1-2H3
InChIKeyJHLQFBJYLVAGCC-UHFFFAOYSA-N
MW268.19 g/mol
LogP5.14
Rot. Bonds3

About 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline

6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline (PubChem CID 63531222) has the molecular formula C14H15Cl2N and a molecular weight of 268.19 g/mol. Its IUPAC name is 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline.

Molecular Properties

Compound Name6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline
PubChem CID63531222
Molecular FormulaC14H15Cl2N
Molecular Weight268.19 g/mol
Exact Mass267.06
IUPAC Name6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline
SMILESCCC(C)c1ccc2nc(Cl)c(CCl)cc2c1
InChIInChI=1S/C14H15Cl2N/c1-3-9(2)10-4-5-13-11(6-10)7-12(8-15)14(16)17-13/h4-7,9H,3,8H2,1-2H3
InChIKeyJHLQFBJYLVAGCC-UHFFFAOYSA-N
XLogP5.14
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.19
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-ethylquinolin-6-yl)ethanamine
CID 82023652
6-butan-2-yl-2-ethyl-3-methylquinoline
CID 11160508
2-bromo-6-butan-2-ylquinoline
CID 102941166
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
6-butan-2-yl-N-ethyl-3-methylquinolin-2-amine
CID 55225443
6-butan-2-yl-3-methyl-N-propylquinolin-2-amine
CID 63526288
2-chloro-3-ethylquinoline-6-sulfonyl chloride
CID 82045239
2-(2-chloro-3-methylquinolin-6-yl)-3-methylbutan-1-amine
CID 116997765
6-butan-2-yl-4-chloro-3-methyl-2-(trifluoromethyl)quinoline
CID 63743553
6-butan-2-ylnaphthalene-2,3-diol
CID 134463629
1-(4-butan-2-ylphenoxy)-4-chloro-2-(chloromethyl)benzene
CID 107666188

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline?
The IUPAC name of 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline (CID 63531222) is 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline.
What is the SMILES notation for 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline?
The canonical SMILES for 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline is CCC(C)c1ccc2nc(Cl)c(CCl)cc2c1.
What is the InChIKey of 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline?
The InChIKey is JHLQFBJYLVAGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N/c1-3-9(2)10-4-5-13-11(6-10)7-12(8-15)14(16)17-13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline?
6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline has a molecular weight of 268.19 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-2-chloro-3-(chloromethyl)quinoline is sourced from PubChem (CID 63531222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).