2-(1-bromoethyl)quinoline;tert-butyl formate

C16H20BrNO2 — CID 174719295

IUPAC2-(1-bromoethyl)quinoline;tert-butyl formate
SMILESCC(Br)c1ccc2ccccc2n1.CC(C)(C)OC=O
InChIInChI=1S/C11H10BrN.C5H10O2/c1-8(12)10-7-6-9-4-2-3-5-11(9)13-10;1-5(2,3)7-4-6/h2-8H,1H3;4H,1-3H3
InChIKeyZVWHLYFCVHHKSR-UHFFFAOYSA-N
MW338.25 g/mol
LogP4.65
Rot. Bonds2

About 2-(1-bromoethyl)quinoline;tert-butyl formate

2-(1-bromoethyl)quinoline;tert-butyl formate (PubChem CID 174719295) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is 2-(1-bromoethyl)quinoline;tert-butyl formate.

Molecular Properties

Compound Name2-(1-bromoethyl)quinoline;tert-butyl formate
PubChem CID174719295
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name2-(1-bromoethyl)quinoline;tert-butyl formate
SMILESCC(Br)c1ccc2ccccc2n1.CC(C)(C)OC=O
InChIInChI=1S/C11H10BrN.C5H10O2/c1-8(12)10-7-6-9-4-2-3-5-11(9)13-10;1-5(2,3)7-4-6/h2-8H,1H3;4H,1-3H3
InChIKeyZVWHLYFCVHHKSR-UHFFFAOYSA-N
XLogP4.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-bromoethyl)-2H-indazole;tert-butyl formate
CID 174605199
tert-butyl 2-quinolin-2-ylpropanoate
CID 116645148
2-[(1R)-1-fluoroethyl]quinoline
CID 146161668
methane;2-propan-2-ylquinoline
CID 161334581
ethane;2-propan-2-ylquinoline
CID 142538504
2-(1-chloroethyl)quinoline
CID 14750485
(1S)-1-quinolin-2-ylethanamine;hydrochloride
CID 171236571
(1R)-1-quinolin-2-ylethanamine;hydrochloride
CID 171216934
2-methyl-N-(2-quinolin-2-ylpropyl)propan-2-amine
CID 170592923
2-methyl-2-quinolin-2-ylpropanal
CID 130025083
3-bromo-3-quinolin-2-ylpropanoic acid
CID 154268355
methyl (2R)-2-amino-2-quinolin-2-ylacetate
CID 131435940

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)quinoline;tert-butyl formate?
The IUPAC name of 2-(1-bromoethyl)quinoline;tert-butyl formate (CID 174719295) is 2-(1-bromoethyl)quinoline;tert-butyl formate.
What is the SMILES notation for 2-(1-bromoethyl)quinoline;tert-butyl formate?
The canonical SMILES for 2-(1-bromoethyl)quinoline;tert-butyl formate is CC(Br)c1ccc2ccccc2n1.CC(C)(C)OC=O.
What is the InChIKey of 2-(1-bromoethyl)quinoline;tert-butyl formate?
The InChIKey is ZVWHLYFCVHHKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN.C5H10O2/c1-8(12)10-7-6-9-4-2-3-5-11(9)13-10;1-5(2,3)7-4-6/h2-8H,1H3;4H,1-3H3.
What are the key properties of 2-(1-bromoethyl)quinoline;tert-butyl formate?
2-(1-bromoethyl)quinoline;tert-butyl formate has a molecular weight of 338.25 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)quinoline;tert-butyl formate is sourced from PubChem (CID 174719295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).