4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline

C16H20ClN — CID 63530701

IUPAC4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline
SMILESCc1cc(CC(Cl)C(C)(C)C)c2ccccc2n1
InChIInChI=1S/C16H20ClN/c1-11-9-12(10-15(17)16(2,3)4)13-7-5-6-8-14(13)18-11/h5-9,15H,10H2,1-4H3
InChIKeyRAXUQGRUELDRKB-UHFFFAOYSA-N
MW261.80 g/mol
LogP4.74
Rot. Bonds2

About 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline

4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline (PubChem CID 63530701) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline.

Molecular Properties

Compound Name4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline
PubChem CID63530701
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline
SMILESCc1cc(CC(Cl)C(C)(C)C)c2ccccc2n1
InChIInChI=1S/C16H20ClN/c1-11-9-12(10-15(17)16(2,3)4)13-7-5-6-8-14(13)18-11/h5-9,15H,10H2,1-4H3
InChIKeyRAXUQGRUELDRKB-UHFFFAOYSA-N
XLogP4.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 83136004
3-methyl-1-(2-methylquinolin-4-yl)butan-2-ol
CID 63205399
3-methyl-2-[(2-methylquinolin-4-yl)methyl]butanoic acid
CID 79426193
4-(2-bromobutyl)-2-methylquinoline
CID 63203840
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
(2-methylquinolin-4-yl)methanethiol
CID 79885955
3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
CID 79235361
(2-methylquinolin-4-yl)methanamine;dihydrochloride
CID 42946478
1-(2-methylquinolin-4-yl)-N-propylbutan-2-amine
CID 55162398
4-(isocyanomethyl)-2-methylquinoline
CID 83482593
2-methyl-N-[(2-methylquinolin-4-yl)methyl]pentan-3-amine
CID 78942769
2-methyl-4-(2-methylbut-2-enyl)quinoline
CID 123480246

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline?
The IUPAC name of 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline (CID 63530701) is 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline.
What is the SMILES notation for 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline?
The canonical SMILES for 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline is Cc1cc(CC(Cl)C(C)(C)C)c2ccccc2n1.
What is the InChIKey of 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline?
The InChIKey is RAXUQGRUELDRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-11-9-12(10-15(17)16(2,3)4)13-7-5-6-8-14(13)18-11/h5-9,15H,10H2,1-4H3.
What are the key properties of 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline?
4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline has a molecular weight of 261.80 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3,3-dimethylbutyl)-2-methylquinoline is sourced from PubChem (CID 63530701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).