5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine

C16H18ClNO — CID 43351812

IUPAC5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine
SMILESCC(C)(C)c1cccc(OCc2ccc(Cl)nc2)c1
InChIInChI=1S/C16H18ClNO/c1-16(2,3)13-5-4-6-14(9-13)19-11-12-7-8-15(17)18-10-12/h4-10H,11H2,1-3H3
InChIKeyJGNQLBAXJGWZER-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.61
Rot. Bonds3

About 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine

5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine (PubChem CID 43351812) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine.

Molecular Properties

Compound Name5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine
PubChem CID43351812
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine
SMILESCC(C)(C)c1cccc(OCc2ccc(Cl)nc2)c1
InChIInChI=1S/C16H18ClNO/c1-16(2,3)13-5-4-6-14(9-13)19-11-12-7-8-15(17)18-10-12/h4-10H,11H2,1-3H3
InChIKeyJGNQLBAXJGWZER-UHFFFAOYSA-N
XLogP4.61
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine?
The IUPAC name of 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine (CID 43351812) is 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine.
What is the SMILES notation for 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine?
The canonical SMILES for 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine is CC(C)(C)c1cccc(OCc2ccc(Cl)nc2)c1.
What is the InChIKey of 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine?
The InChIKey is JGNQLBAXJGWZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-16(2,3)13-5-4-6-14(9-13)19-11-12-7-8-15(17)18-10-12/h4-10H,11H2,1-3H3.
What are the key properties of 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine?
5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine has a molecular weight of 275.78 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butylphenoxy)methyl]-2-chloropyridine is sourced from PubChem (CID 43351812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).