2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol

C24H34N2O — CID 4085261

IUPAC2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(c2ccccn2)N2CCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N2O/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(26-13-9-10-14-26)20-11-7-8-12-25-20/h7-8,11-12,15-16,21,27H,9-10,13-14H2,1-6H3
InChIKeyHFNOBFOCOZMYKF-UHFFFAOYSA-N
MW366.55 g/mol
LogP5.57
Rot. Bonds3

About 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol

2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol (PubChem CID 4085261) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol
PubChem CID4085261
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol
SMILESCC(C)(C)c1cc(C(c2ccccn2)N2CCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C24H34N2O/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(26-13-9-10-14-26)20-11-7-8-12-25-20/h7-8,11-12,15-16,21,27H,9-10,13-14H2,1-6H3
InChIKeyHFNOBFOCOZMYKF-UHFFFAOYSA-N
XLogP5.57
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol (CID 4085261) is 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol is CC(C)(C)c1cc(C(c2ccccn2)N2CCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol?
The InChIKey is HFNOBFOCOZMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c1-23(2,3)18-15-17(16-19(22(18)27)24(4,5)6)21(26-13-9-10-14-26)20-11-7-8-12-25-20/h7-8,11-12,15-16,21,27H,9-10,13-14H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol?
2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol has a molecular weight of 366.55 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[pyridin-2-yl(pyrrolidin-1-yl)methyl]phenol is sourced from PubChem (CID 4085261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).