2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol

C28H42N2O2 — CID 88524964

About 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol

2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol (PubChem CID 88524964) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol
• PubChem CID: 88524964
• Molecular Formula: C28H42N2O2
• Molecular Weight: 438.66 g/mol
• Exact Mass: 438.32
• IUPAC Name: 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol
• SMILES: Cc1cc(CN2CCCN(Cc3cc(C)c(O)c(C(C)(C)C)c3)C2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H42N2O2/c1-19-12-22(26(32)23(13-19)27(3,4)5)17-30-11-9-10-29(18-30)16-21-14-20(2)25(31)24(15-21)28(6,7)8/h12-15,31-32H,9-11,16-18H2,1-8H3
• InChIKey: YQQDBDJIABLERK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
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-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol (CID 88524964) is 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol.

What is the SMILES notation for 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol?

The canonical SMILES for 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol is Cc1cc(CN2CCCN(Cc3cc(C)c(O)c(C(C)(C)C)c3)C2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol?

The InChIKey is YQQDBDJIABLERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O2/c1-19-12-22(26(32)23(13-19)27(3,4)5)17-30-11-9-10-29(18-30)16-21-14-20(2)25(31)24(15-21)28(6,7)8/h12-15,31-32H,9-11,16-18H2,1-8H3.

What are the key properties of 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol?

2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol has a molecular weight of 438.66 g/mol, XLogP of 5.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-6-[[3-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,3-diazinan-1-yl]methyl]-4-methylphenol is sourced from PubChem (CID 88524964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).