5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine

C17H19BrClNO — CID 63446360

IUPAC5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine
SMILESCc1ccc(C(C)(C)C)c(Oc2ncc(Br)cc2CCl)c1
InChIInChI=1S/C17H19BrClNO/c1-11-5-6-14(17(2,3)4)15(7-11)21-16-12(9-19)8-13(18)10-20-16/h5-8,10H,9H2,1-4H3
InChIKeyITRXCYXRDRBBKM-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.98
Rot. Bonds3

About 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine

5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine (PubChem CID 63446360) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine
PubChem CID63446360
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine
SMILESCc1ccc(C(C)(C)C)c(Oc2ncc(Br)cc2CCl)c1
InChIInChI=1S/C17H19BrClNO/c1-11-5-6-14(17(2,3)4)15(7-11)21-16-12(9-19)8-13(18)10-20-16/h5-8,10H,9H2,1-4H3
InChIKeyITRXCYXRDRBBKM-UHFFFAOYSA-N
XLogP5.98
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine?
The IUPAC name of 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine (CID 63446360) is 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine.
What is the SMILES notation for 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine?
The canonical SMILES for 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine is Cc1ccc(C(C)(C)C)c(Oc2ncc(Br)cc2CCl)c1.
What is the InChIKey of 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine?
The InChIKey is ITRXCYXRDRBBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-11-5-6-14(17(2,3)4)15(7-11)21-16-12(9-19)8-13(18)10-20-16/h5-8,10H,9H2,1-4H3.
What are the key properties of 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine?
5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine has a molecular weight of 368.70 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-tert-butyl-5-methylphenoxy)-3-(chloromethyl)pyridine is sourced from PubChem (CID 63446360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).