3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine

C17H20BrN — CID 67155949

IUPAC3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)ccc1CBr
InChIInChI=1S/C17H20BrN/c1-12-14(11-18)7-10-16(19-12)13-5-8-15(9-6-13)17(2,3)4/h5-10H,11H2,1-4H3
InChIKeyOFVHBUYRLCCCOZ-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.25
Rot. Bonds2

About 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine

3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine (PubChem CID 67155949) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine.

Molecular Properties

Compound Name3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine
PubChem CID67155949
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine
SMILESCc1nc(-c2ccc(C(C)(C)C)cc2)ccc1CBr
InChIInChI=1S/C17H20BrN/c1-12-14(11-18)7-10-16(19-12)13-5-8-15(9-6-13)17(2,3)4/h5-10H,11H2,1-4H3
InChIKeyOFVHBUYRLCCCOZ-UHFFFAOYSA-N
XLogP5.25
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine?
The IUPAC name of 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine (CID 67155949) is 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine.
What is the SMILES notation for 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine?
The canonical SMILES for 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine is Cc1nc(-c2ccc(C(C)(C)C)cc2)ccc1CBr.
What is the InChIKey of 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine?
The InChIKey is OFVHBUYRLCCCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN/c1-12-14(11-18)7-10-16(19-12)13-5-8-15(9-6-13)17(2,3)4/h5-10H,11H2,1-4H3.
What are the key properties of 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine?
3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine has a molecular weight of 318.26 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-6-(4-tert-butylphenyl)-2-methylpyridine is sourced from PubChem (CID 67155949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).