2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol

C36H40N6O — CID 12125964

IUPAC2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-tert-butylphenol
SMILESCC(C)(C)C1=CC(=C(C(=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3)O)CN(CC4=CC=CC=N4)CC5=CC=CC=N5
InChIInChI=1S/C36H40N6O/c1-36(2,3)30-20-28(22-41(24-31-12-4-8-16-37-31)25-32-13-5-9-17-38-32)35(43)29(21-30)23-42(26-33-14-6-10-18-39-33)27-34-15-7-11-19-40-34/h4-21,43H,22-27H2,1-3H3
InChIKeyHRJJQIQOJPDKPI-UHFFFAOYSA-N
MW572.70 g/mol
LogP4.70
Rot. Bonds13

About 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol

2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol (PubChem CID 12125964) has the molecular formula C36H40N6O and a molecular weight of 572.70 g/mol. Its IUPAC name is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-tert-butylphenol.

Molecular Properties

Compound Name2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
PubChem CID12125964
Molecular FormulaC36H40N6O
Molecular Weight572.70 g/mol
Exact Mass572.33
IUPAC Name2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-tert-butylphenol
SMILESCC(C)(C)C1=CC(=C(C(=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3)O)CN(CC4=CC=CC=N4)CC5=CC=CC=N5
InChIInChI=1S/C36H40N6O/c1-36(2,3)30-20-28(22-41(24-31-12-4-8-16-37-31)25-32-13-5-9-17-38-32)35(43)29(21-30)23-42(26-33-14-6-10-18-39-33)27-34-15-7-11-19-40-34/h4-21,43H,22-27H2,1-3H3
InChIKeyHRJJQIQOJPDKPI-UHFFFAOYSA-N
XLogP4.70
TPSA78.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity694

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol?
The IUPAC name of 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol (CID 12125964) is 2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-tert-butylphenol.
What is the SMILES notation for 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol?
The canonical SMILES for 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol is CC(C)(C)C1=CC(=C(C(=C1)CN(CC2=CC=CC=N2)CC3=CC=CC=N3)O)CN(CC4=CC=CC=N4)CC5=CC=CC=N5.
What is the InChIKey of 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol?
The InChIKey is HRJJQIQOJPDKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O/c1-36(2,3)30-20-28(22-41(24-31-12-4-8-16-37-31)25-32-13-5-9-17-38-32)35(43)29(21-30)23-42(26-33-14-6-10-18-39-33)27-34-15-7-11-19-40-34/h4-21,43H,22-27H2,1-3H3.
What are the key properties of 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol?
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol has a molecular weight of 572.70 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol is sourced from PubChem (CID 12125964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).