2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol

C20H26N2O — CID 134872182

IUPAC2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol
SMILESCC(C)(C)c1cc(/N=C/c2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O/c1-19(2,3)16-10-15(11-17(18(16)23)20(4,5)6)22-13-14-8-7-9-21-12-14/h7-13,23H,1-6H3/b22-13+
InChIKeyGSEFWLYZEWKPKL-LPYMAVHISA-N
MW310.44 g/mol
LogP5.13
Rot. Bonds2

About 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol

2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol (PubChem CID 134872182) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol
PubChem CID134872182
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol
SMILESCC(C)(C)c1cc(/N=C/c2cccnc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H26N2O/c1-19(2,3)16-10-15(11-17(18(16)23)20(4,5)6)22-13-14-8-7-9-21-12-14/h7-13,23H,1-6H3/b22-13+
InChIKeyGSEFWLYZEWKPKL-LPYMAVHISA-N
XLogP5.13
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol (CID 134872182) is 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol is CC(C)(C)c1cc(/N=C/c2cccnc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol?
The InChIKey is GSEFWLYZEWKPKL-LPYMAVHISA-N. The full InChI is InChI=1S/C20H26N2O/c1-19(2,3)16-10-15(11-17(18(16)23)20(4,5)6)22-13-14-8-7-9-21-12-14/h7-13,23H,1-6H3/b22-13+.
What are the key properties of 2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol?
2,6-ditert-butyl-4-(pyridin-3-ylmethylideneamino)phenol has a molecular weight of 310.44 g/mol, XLogP of 5.13, 2 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-3-ylmethylideneamino)phenol is sourced from PubChem (CID 134872182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).