3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine

C16H17Br2NO2 — CID 102881723

IUPAC3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine
SMILESCCOc1cc(CBr)cc(Br)c1OCc1cncc(C)c1
InChIInChI=1S/C16H17Br2NO2/c1-3-20-15-6-12(7-17)5-14(18)16(15)21-10-13-4-11(2)8-19-9-13/h4-6,8-9H,3,7,10H2,1-2H3
InChIKeyPJCWEWHDDUNZIP-UHFFFAOYSA-N
MW415.13 g/mol
LogP5.03
Rot. Bonds6

About 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine

3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine (PubChem CID 102881723) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine.

Molecular Properties

Compound Name3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine
PubChem CID102881723
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine
SMILESCCOc1cc(CBr)cc(Br)c1OCc1cncc(C)c1
InChIInChI=1S/C16H17Br2NO2/c1-3-20-15-6-12(7-17)5-14(18)16(15)21-10-13-4-11(2)8-19-9-13/h4-6,8-9H,3,7,10H2,1-2H3
InChIKeyPJCWEWHDDUNZIP-UHFFFAOYSA-N
XLogP5.03
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.13
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]pyridine
CID 43627281
1-[3-bromo-5-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]-N-methylmethanamine
CID 102880382
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
3-bromo-5-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]benzaldehyde
CID 102881304
[3,5-dimethoxy-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]methanol
CID 102881591
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
CID 43626842
4-[2-[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]ethyl]pyridine
CID 60891685
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
1-bromo-5-(bromomethyl)-3-ethoxy-2-(2,2,2-trifluoroethoxy)benzene
CID 43627287
[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]-5-ethoxyphenyl]methanamine
CID 104796211
2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-chlorothiophene
CID 43627312
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine?
The IUPAC name of 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine (CID 102881723) is 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine.
What is the SMILES notation for 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine?
The canonical SMILES for 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine is CCOc1cc(CBr)cc(Br)c1OCc1cncc(C)c1.
What is the InChIKey of 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine?
The InChIKey is PJCWEWHDDUNZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c1-3-20-15-6-12(7-17)5-14(18)16(15)21-10-13-4-11(2)8-19-9-13/h4-6,8-9H,3,7,10H2,1-2H3.
What are the key properties of 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine?
3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine has a molecular weight of 415.13 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-methylpyridine is sourced from PubChem (CID 102881723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).