2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol

C29H43NO3 — CID 101457290

About 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol

2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol (PubChem CID 101457290) has the molecular formula C29H43NO3 and a molecular weight of 453.67 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol.

Molecular Properties

• Compound Name: 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol
• PubChem CID: 101457290
• Molecular Formula: C29H43NO3
• Molecular Weight: 453.67 g/mol
• Exact Mass: 453.32
• IUPAC Name: 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol
• SMILES: Cc1cc(CN(Cc2cc(C)cc(C(C)(C)C)c2O)CC2CCCO2)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H43NO3/c1-19-12-21(26(31)24(14-19)28(3,4)5)16-30(18-23-10-9-11-33-23)17-22-13-20(2)15-25(27(22)32)29(6,7)8/h12-15,23,31-32H,9-11,16-18H2,1-8H3
• InChIKey: KTMWRHFLEPVSOB-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.67
LogP ≤ 5	6.49
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-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol?

The IUPAC name of 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol (CID 101457290) is 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol.

What is the SMILES notation for 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol?

The canonical SMILES for 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol is Cc1cc(CN(Cc2cc(C)cc(C(C)(C)C)c2O)CC2CCCO2)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol?

The InChIKey is KTMWRHFLEPVSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO3/c1-19-12-21(26(31)24(14-19)28(3,4)5)16-30(18-23-10-9-11-33-23)17-22-13-20(2)15-25(27(22)32)29(6,7)8/h12-15,23,31-32H,9-11,16-18H2,1-8H3.

What are the key properties of 2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol?

2-tert-butyl-6-[[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol has a molecular weight of 453.67 g/mol, XLogP of 6.49, 6 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-tert-butyl-2-hydroxy-5-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-4-methylphenol is sourced from PubChem (CID 101457290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).