4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine

C14H21ClN2O — CID 87418046

IUPAC4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine
SMILESCC(C)(C)N1CCCC(Oc2ccnc(Cl)c2)C1
InChIInChI=1S/C14H21ClN2O/c1-14(2,3)17-8-4-5-12(10-17)18-11-6-7-16-13(15)9-11/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyRTIHFEWILHVYBK-UHFFFAOYSA-N
MW268.79 g/mol
LogP3.38
Rot. Bonds2

About 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine

4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine (PubChem CID 87418046) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine.

Molecular Properties

Compound Name4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine
PubChem CID87418046
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine
SMILESCC(C)(C)N1CCCC(Oc2ccnc(Cl)c2)C1
InChIInChI=1S/C14H21ClN2O/c1-14(2,3)17-8-4-5-12(10-17)18-11-6-7-16-13(15)9-11/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyRTIHFEWILHVYBK-UHFFFAOYSA-N
XLogP3.38
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine?
The IUPAC name of 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine (CID 87418046) is 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine.
What is the SMILES notation for 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine?
The canonical SMILES for 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine is CC(C)(C)N1CCCC(Oc2ccnc(Cl)c2)C1.
What is the InChIKey of 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine?
The InChIKey is RTIHFEWILHVYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-14(2,3)17-8-4-5-12(10-17)18-11-6-7-16-13(15)9-11/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine?
4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine has a molecular weight of 268.79 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butylpiperidin-3-yl)oxy-2-chloropyridine is sourced from PubChem (CID 87418046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).