2-(benzylideneamino)-4,6-ditert-butylphenol

C21H27NO — CID 11422749

IUPAC2-(benzylideneamino)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/N=C/c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27NO/c1-20(2,3)16-12-17(21(4,5)6)19(23)18(13-16)22-14-15-10-8-7-9-11-15/h7-14,23H,1-6H3/b22-14+
InChIKeyNBNNVFXAPKZOAW-HYARGMPZSA-N
MW309.45 g/mol
LogP5.74
Rot. Bonds2

About 2-(benzylideneamino)-4,6-ditert-butylphenol

2-(benzylideneamino)-4,6-ditert-butylphenol (PubChem CID 11422749) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 2-(benzylideneamino)-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-(benzylideneamino)-4,6-ditert-butylphenol
PubChem CID11422749
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name2-(benzylideneamino)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/N=C/c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H27NO/c1-20(2,3)16-12-17(21(4,5)6)19(23)18(13-16)22-14-15-10-8-7-9-11-15/h7-14,23H,1-6H3/b22-14+
InChIKeyNBNNVFXAPKZOAW-HYARGMPZSA-N
XLogP5.74
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-4,6-ditert-butylphenol?
The IUPAC name of 2-(benzylideneamino)-4,6-ditert-butylphenol (CID 11422749) is 2-(benzylideneamino)-4,6-ditert-butylphenol.
What is the SMILES notation for 2-(benzylideneamino)-4,6-ditert-butylphenol?
The canonical SMILES for 2-(benzylideneamino)-4,6-ditert-butylphenol is CC(C)(C)c1cc(/N=C/c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(benzylideneamino)-4,6-ditert-butylphenol?
The InChIKey is NBNNVFXAPKZOAW-HYARGMPZSA-N. The full InChI is InChI=1S/C21H27NO/c1-20(2,3)16-12-17(21(4,5)6)19(23)18(13-16)22-14-15-10-8-7-9-11-15/h7-14,23H,1-6H3/b22-14+.
What are the key properties of 2-(benzylideneamino)-4,6-ditert-butylphenol?
2-(benzylideneamino)-4,6-ditert-butylphenol has a molecular weight of 309.45 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-4,6-ditert-butylphenol is sourced from PubChem (CID 11422749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).