2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine

C17H28BrNO — CID 66050676

IUPAC2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine
SMILESCCCCC(CC)(CBr)Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C17H28BrNO/c1-6-8-9-17(7-2,12-18)10-15-14(4)16(20-5)13(3)11-19-15/h11H,6-10,12H2,1-5H3
InChIKeySAIODQNCAMAYIK-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.23
Rot. Bonds8

About 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine

2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine (PubChem CID 66050676) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine
PubChem CID66050676
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine
SMILESCCCCC(CC)(CBr)Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C17H28BrNO/c1-6-8-9-17(7-2,12-18)10-15-14(4)16(20-5)13(3)11-19-15/h11H,6-10,12H2,1-5H3
InChIKeySAIODQNCAMAYIK-UHFFFAOYSA-N
XLogP5.23
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine?
The IUPAC name of 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine (CID 66050676) is 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine.
What is the SMILES notation for 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine?
The canonical SMILES for 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine is CCCCC(CC)(CBr)Cc1ncc(C)c(OC)c1C.
What is the InChIKey of 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine?
The InChIKey is SAIODQNCAMAYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-6-8-9-17(7-2,12-18)10-15-14(4)16(20-5)13(3)11-19-15/h11H,6-10,12H2,1-5H3.
What are the key properties of 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine?
2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine has a molecular weight of 342.32 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxy-3,5-dimethylpyridine is sourced from PubChem (CID 66050676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).