2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol

C27H35N3O — CID 11395968

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H35N3O/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23/h7-16,31H,17-19H2,1-6H3
InChIKeyKZDFCSGDQVSVBE-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.98
Rot. Bonds6

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol (PubChem CID 11395968) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol
PubChem CID11395968
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H35N3O/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23/h7-16,31H,17-19H2,1-6H3
InChIKeyKZDFCSGDQVSVBE-UHFFFAOYSA-N
XLogP5.98
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.98
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]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol (CID 11395968) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol is CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol?
The InChIKey is KZDFCSGDQVSVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-26(2,3)21-15-20(25(31)24(16-21)27(4,5)6)17-30(18-22-11-7-9-13-28-22)19-23-12-8-10-14-29-23/h7-16,31H,17-19H2,1-6H3.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenol has a molecular weight of 417.60 g/mol, XLogP of 5.98, 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]-4,6-ditert-butylphenol is sourced from PubChem (CID 11395968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).