anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine

C18H24BrNO2 — CID 174966911

IUPACanisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine
SMILESCOc1ccccc1.COc1nc(C(C)(C)C)ccc1CBr
InChIInChI=1S/C11H16BrNO.C7H8O/c1-11(2,3)9-6-5-8(7-12)10(13-9)14-4;1-8-7-5-3-2-4-6-7/h5-6H,7H2,1-4H3;2-6H,1H3
InChIKeyFXESZTXESICQLW-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.98
Rot. Bonds3

About anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine

anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine (PubChem CID 174966911) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine.

Molecular Properties

Compound Nameanisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine
PubChem CID174966911
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Nameanisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine
SMILESCOc1ccccc1.COc1nc(C(C)(C)C)ccc1CBr
InChIInChI=1S/C11H16BrNO.C7H8O/c1-11(2,3)9-6-5-8(7-12)10(13-9)14-4;1-8-7-5-3-2-4-6-7/h5-6H,7H2,1-4H3;2-6H,1H3
InChIKeyFXESZTXESICQLW-UHFFFAOYSA-N
XLogP4.98
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine?
The IUPAC name of anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine (CID 174966911) is anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine.
What is the SMILES notation for anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine?
The canonical SMILES for anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine is COc1ccccc1.COc1nc(C(C)(C)C)ccc1CBr.
What is the InChIKey of anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine?
The InChIKey is FXESZTXESICQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO.C7H8O/c1-11(2,3)9-6-5-8(7-12)10(13-9)14-4;1-8-7-5-3-2-4-6-7/h5-6H,7H2,1-4H3;2-6H,1H3.
What are the key properties of anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine?
anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine has a molecular weight of 366.30 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;3-(bromomethyl)-6-tert-butyl-2-methoxypyridine is sourced from PubChem (CID 174966911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).