4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol

C37H52N2O2 — CID 3530551

IUPAC4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N=Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H52N2O2/c1-34(2,3)28-18-26(19-29(32(28)40)35(4,5)6)23-39(38-22-25-16-14-13-15-17-25)24-27-20-30(36(7,8)9)33(41)31(21-27)37(10,11)12/h13-22,40-41H,23-24H2,1-12H3
InChIKeyCLJGHUPDEDZOQB-UHFFFAOYSA-N
MW556.84 g/mol
LogP9.32
Rot. Bonds6

About 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol

4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol (PubChem CID 3530551) has the molecular formula C37H52N2O2 and a molecular weight of 556.84 g/mol. Its IUPAC name is 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol
PubChem CID3530551
Molecular FormulaC37H52N2O2
Molecular Weight556.84 g/mol
Exact Mass556.40
IUPAC Name4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N=Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H52N2O2/c1-34(2,3)28-18-26(19-29(32(28)40)35(4,5)6)23-39(38-22-25-16-14-13-15-17-25)24-27-20-30(36(7,8)9)33(41)31(21-27)37(10,11)12/h13-22,40-41H,23-24H2,1-12H3
InChIKeyCLJGHUPDEDZOQB-UHFFFAOYSA-N
XLogP9.32
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol (CID 3530551) is 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N=Cc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol?
The InChIKey is CLJGHUPDEDZOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O2/c1-34(2,3)28-18-26(19-29(32(28)40)35(4,5)6)23-39(38-22-25-16-14-13-15-17-25)24-27-20-30(36(7,8)9)33(41)31(21-27)37(10,11)12/h13-22,40-41H,23-24H2,1-12H3.
What are the key properties of 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol?
4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol has a molecular weight of 556.84 g/mol, XLogP of 9.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 3530551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).