3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline

C18H14BrNO2 — CID 15507695

IUPAC3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline
SMILESBrc1cc2c(cc1CCc1cnc3ccccc3c1)OCO2
InChIInChI=1S/C18H14BrNO2/c19-15-9-18-17(21-11-22-18)8-13(15)6-5-12-7-14-3-1-2-4-16(14)20-10-12/h1-4,7-10H,5-6,11H2
InChIKeyCWFSPMIXXIRINV-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.51
Rot. Bonds3

About 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline

3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline (PubChem CID 15507695) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline.

Molecular Properties

Compound Name3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline
PubChem CID15507695
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline
SMILESBrc1cc2c(cc1CCc1cnc3ccccc3c1)OCO2
InChIInChI=1S/C18H14BrNO2/c19-15-9-18-17(21-11-22-18)8-13(15)6-5-12-7-14-3-1-2-4-16(14)20-10-12/h1-4,7-10H,5-6,11H2
InChIKeyCWFSPMIXXIRINV-UHFFFAOYSA-N
XLogP4.51
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-quinolin-3-ylethanol
CID 53403774
2-quinolin-3-ylethanamine;hydrochloride
CID 68724239
3-[(4-bromophenyl)methyl]quinoline
CID 67155836
3-(3,3-dimethylbutyl)quinoline
CID 58808300
3-(2-phenoxyethyl)quinoline
CID 54129983
3-(3-chloro-4-methylpentyl)quinoline
CID 64508881
1,3-benzodioxole;quinoline
CID 67983716
O-(3-quinolin-3-ylpropyl)hydroxylamine
CID 54489779
3-(3-bromo-4,4-dimethylpentyl)quinoline
CID 64506762
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl quinoxaline-2-carboxylate
CID 55373473
N-(quinolin-3-ylmethyl)ethanamine
CID 16640553
3-bromoquinoline;3-[(2-methoxyphenyl)methyl]quinoline
CID 160741942

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline?
The IUPAC name of 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline (CID 15507695) is 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline.
What is the SMILES notation for 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline?
The canonical SMILES for 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline is Brc1cc2c(cc1CCc1cnc3ccccc3c1)OCO2.
What is the InChIKey of 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline?
The InChIKey is CWFSPMIXXIRINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO2/c19-15-9-18-17(21-11-22-18)8-13(15)6-5-12-7-14-3-1-2-4-16(14)20-10-12/h1-4,7-10H,5-6,11H2.
What are the key properties of 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline?
3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline has a molecular weight of 356.22 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-bromo-1,3-benzodioxol-5-yl)ethyl]quinoline is sourced from PubChem (CID 15507695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).