2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C₂₈H₃₇N₃O — CID 15886611

About 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 15886611) has the molecular formula C₂₈H₃₇N₃O and a molecular weight of 431.62 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
• PubChem CID: 15886611
• Molecular Formula: C₂₈H₃₇N₃O
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.29
• IUPAC Name: 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
• SMILES: Cc1cccc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n1
• InChI: InChI=1S/C28H37N3O/c1-20-11-10-13-24(30-20)19-31(18-23-12-8-9-14-29-23)17-21-15-22(27(2,3)4)16-25(26(21)32)28(5,6)7/h8-16,32H,17-19H2,1-7H3
• InChIKey: WTPIWOQLGRPKRC-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 49.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 15886611) is 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is Cc1cccc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n1.

What is the InChIKey of 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

The InChIKey is WTPIWOQLGRPKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O/c1-20-11-10-13-24(30-20)19-31(18-23-12-8-9-14-29-23)17-21-15-22(27(2,3)4)16-25(26(21)32)28(5,6)7/h8-16,32H,17-19H2,1-7H3.

What are the key properties of 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?

2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 431.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 15886611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15886611 — identifiers, structure, computed properties (public domain)

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