3-(3-bromo-4,4-dimethylpentyl)quinoline

C16H20BrN — CID 64506762

IUPAC3-(3-bromo-4,4-dimethylpentyl)quinoline
SMILESCC(C)(C)C(Br)CCc1cnc2ccccc2c1
InChIInChI=1S/C16H20BrN/c1-16(2,3)15(17)9-8-12-10-13-6-4-5-7-14(13)18-11-12/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyMHBMNCLLALQUEV-UHFFFAOYSA-N
MW306.25 g/mol
LogP4.98
Rot. Bonds3

About 3-(3-bromo-4,4-dimethylpentyl)quinoline

3-(3-bromo-4,4-dimethylpentyl)quinoline (PubChem CID 64506762) has the molecular formula C16H20BrN and a molecular weight of 306.25 g/mol. Its IUPAC name is 3-(3-bromo-4,4-dimethylpentyl)quinoline.

Molecular Properties

Compound Name3-(3-bromo-4,4-dimethylpentyl)quinoline
PubChem CID64506762
Molecular FormulaC16H20BrN
Molecular Weight306.25 g/mol
Exact Mass305.08
IUPAC Name3-(3-bromo-4,4-dimethylpentyl)quinoline
SMILESCC(C)(C)C(Br)CCc1cnc2ccccc2c1
InChIInChI=1S/C16H20BrN/c1-16(2,3)15(17)9-8-12-10-13-6-4-5-7-14(13)18-11-12/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyMHBMNCLLALQUEV-UHFFFAOYSA-N
XLogP4.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 54.98
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-chloro-4,4-dimethylpentyl)quinoline
CID 64507771
3-(3-chloro-4-methylpentyl)quinoline
CID 64508881
3-(3,3-dimethylbutyl)quinoline
CID 58808300
2-quinolin-3-ylethanol
CID 53403774
2-methyl-N-(3-quinolin-3-ylpropyl)propan-2-amine
CID 64506111
3-(4-phenylpentyl)quinoline
CID 158257527
3-(2-methylpropyl)quinoline
CID 12072851
2-quinolin-3-ylethanamine;hydrochloride
CID 68724239
O-(3-quinolin-3-ylpropyl)hydroxylamine
CID 54489779
2-methyl-N-(2-quinolin-3-ylethyl)propan-1-amine
CID 62603664
3-(2,2,2-trifluoroethyl)quinoline
CID 102230069
3-(2-phenoxyethyl)quinoline
CID 54129983

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,4-dimethylpentyl)quinoline?
The IUPAC name of 3-(3-bromo-4,4-dimethylpentyl)quinoline (CID 64506762) is 3-(3-bromo-4,4-dimethylpentyl)quinoline.
What is the SMILES notation for 3-(3-bromo-4,4-dimethylpentyl)quinoline?
The canonical SMILES for 3-(3-bromo-4,4-dimethylpentyl)quinoline is CC(C)(C)C(Br)CCc1cnc2ccccc2c1.
What is the InChIKey of 3-(3-bromo-4,4-dimethylpentyl)quinoline?
The InChIKey is MHBMNCLLALQUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN/c1-16(2,3)15(17)9-8-12-10-13-6-4-5-7-14(13)18-11-12/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of 3-(3-bromo-4,4-dimethylpentyl)quinoline?
3-(3-bromo-4,4-dimethylpentyl)quinoline has a molecular weight of 306.25 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,4-dimethylpentyl)quinoline is sourced from PubChem (CID 64506762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).