6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine

C16H17Cl2NO — CID 63446809

IUPAC6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine
SMILESCC(C)(C)c1cccc(Oc2ccc(Cl)c(CCl)n2)c1
InChIInChI=1S/C16H17Cl2NO/c1-16(2,3)11-5-4-6-12(9-11)20-15-8-7-13(18)14(10-17)19-15/h4-9H,10H2,1-3H3
InChIKeyRXRGEHGHIQENKG-UHFFFAOYSA-N
MW310.22 g/mol
LogP5.56
Rot. Bonds3

About 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine

6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine (PubChem CID 63446809) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine.

Molecular Properties

Compound Name6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine
PubChem CID63446809
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine
SMILESCC(C)(C)c1cccc(Oc2ccc(Cl)c(CCl)n2)c1
InChIInChI=1S/C16H17Cl2NO/c1-16(2,3)11-5-4-6-12(9-11)20-15-8-7-13(18)14(10-17)19-15/h4-9H,10H2,1-3H3
InChIKeyRXRGEHGHIQENKG-UHFFFAOYSA-N
XLogP5.56
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.22
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine 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 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine?
The IUPAC name of 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine (CID 63446809) is 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine.
What is the SMILES notation for 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine?
The canonical SMILES for 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine is CC(C)(C)c1cccc(Oc2ccc(Cl)c(CCl)n2)c1.
What is the InChIKey of 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine?
The InChIKey is RXRGEHGHIQENKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-16(2,3)11-5-4-6-12(9-11)20-15-8-7-13(18)14(10-17)19-15/h4-9H,10H2,1-3H3.
What are the key properties of 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine?
6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine has a molecular weight of 310.22 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-tert-butylphenoxy)-3-chloro-2-(chloromethyl)pyridine is sourced from PubChem (CID 63446809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).