2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol

C37H60N2O2 — CID 139171103

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol (PubChem CID 139171103) has the molecular formula C37H60N2O2 and a molecular weight of 564.90 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
• PubChem CID: 139171103
• Molecular Formula: C37H60N2O2
• Molecular Weight: 564.90 g/mol
• Exact Mass: 564.47
• IUPAC Name: 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
• SMILES: CCN1CCC[C@H]1CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
• InChI: InChI=1S/C37H60N2O2/c1-14-39-17-15-16-29(39)24-38(22-25-18-27(34(2,3)4)20-30(32(25)40)36(8,9)10)23-26-19-28(35(5,6)7)21-31(33(26)41)37(11,12)13/h18-21,29,40-41H,14-17,22-24H2,1-13H3/t29-/m0/s1
• InChIKey: CZCJKLDFVZASOA-LJAQVGFWSA-N
• XLogP: 8.77
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.90
LogP ≤ 5	8.77
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 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol (CID 139171103) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol is CCN1CCC[C@H]1CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.

What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol?

The InChIKey is CZCJKLDFVZASOA-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H60N2O2/c1-14-39-17-15-16-29(39)24-38(22-25-18-27(34(2,3)4)20-30(32(25)40)36(8,9)10)23-26-19-28(35(5,6)7)21-31(33(26)41)37(11,12)13/h18-21,29,40-41H,14-17,22-24H2,1-13H3/t29-/m0/s1.

What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol?

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol has a molecular weight of 564.90 g/mol, XLogP of 8.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol is sourced from PubChem (CID 139171103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).