2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol

C23H26FN3O — CID 91505249

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
SMILESCC(C)(C)c1cc(F)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C23H26FN3O/c1-23(2,3)21-13-18(24)12-17(22(21)28)14-27(15-19-8-4-6-10-25-19)16-20-9-5-7-11-26-20/h4-13,28H,14-16H2,1-3H3
InChIKeyZGKRNHQHPSRYLM-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.82
Rot. Bonds6

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol (PubChem CID 91505249) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
PubChem CID91505249
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
SMILESCC(C)(C)c1cc(F)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C23H26FN3O/c1-23(2,3)21-13-18(24)12-17(22(21)28)14-27(15-19-8-4-6-10-25-19)16-20-9-5-7-11-26-20/h4-13,28H,14-16H2,1-3H3
InChIKeyZGKRNHQHPSRYLM-UHFFFAOYSA-N
XLogP4.82
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol (CID 91505249) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol is CC(C)(C)c1cc(F)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol?
The InChIKey is ZGKRNHQHPSRYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-23(2,3)21-13-18(24)12-17(22(21)28)14-27(15-19-8-4-6-10-25-19)16-20-9-5-7-11-26-20/h4-13,28H,14-16H2,1-3H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol has a molecular weight of 379.48 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol is sourced from PubChem (CID 91505249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).