4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine

C16H18BrNO3 — CID 66454195

IUPAC4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
SMILESCOc1cc(OC)c(C(Br)Cc2ccncc2)cc1OC
InChIInChI=1S/C16H18BrNO3/c1-19-14-10-16(21-3)15(20-2)9-12(14)13(17)8-11-4-6-18-7-5-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyYYFOQFSMLKYKDG-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.79
Rot. Bonds6

About 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine

4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine (PubChem CID 66454195) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine.

Molecular Properties

Compound Name4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
PubChem CID66454195
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine
SMILESCOc1cc(OC)c(C(Br)Cc2ccncc2)cc1OC
InChIInChI=1S/C16H18BrNO3/c1-19-14-10-16(21-3)15(20-2)9-12(14)13(17)8-11-4-6-18-7-5-11/h4-7,9-10,13H,8H2,1-3H3
InChIKeyYYFOQFSMLKYKDG-UHFFFAOYSA-N
XLogP3.79
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromo-2-(2-methoxyphenyl)ethyl]pyridine
CID 66453972
4-[2-bromo-2-(3-bromo-4-methoxyphenyl)ethyl]pyridine
CID 66455485
2-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]thiophene
CID 63017617
4-[2-bromo-2-(3-methoxythiophen-2-yl)ethyl]pyridine
CID 81140592
1-bromo-4-[1-bromo-2-(4-methylphenyl)ethyl]-2,5-dimethoxybenzene
CID 105057370
4-[2-bromo-2-(4-methoxythiophen-2-yl)ethyl]pyridine
CID 81140591
4-[2-bromo-2-(4-bromo-2-methylphenyl)ethyl]pyridine
CID 66455489
1-(4-bromo-2-methoxyphenyl)-N-ethyl-2-pyridin-4-ylethanamine
CID 115369494
1-(1-bromo-2-phenylethyl)-2-methoxybenzene
CID 63017425
1-(5-chloro-2-methoxyphenyl)-2-pyridin-4-ylethanol
CID 55116184
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 61077725
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
The IUPAC name of 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine (CID 66454195) is 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine.
What is the SMILES notation for 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
The canonical SMILES for 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine is COc1cc(OC)c(C(Br)Cc2ccncc2)cc1OC.
What is the InChIKey of 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
The InChIKey is YYFOQFSMLKYKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-19-14-10-16(21-3)15(20-2)9-12(14)13(17)8-11-4-6-18-7-5-11/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine?
4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine has a molecular weight of 352.23 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(2,4,5-trimethoxyphenyl)ethyl]pyridine is sourced from PubChem (CID 66454195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).