2-anilino-4,6-ditert-butylphenol

C20H27NO — CID 626675

IUPAC2-anilino-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Nc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27NO/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15/h7-13,21-22H,1-6H3
InChIKeyKFQVMAWFWXYDFH-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.73
Rot. Bonds2

About 2-anilino-4,6-ditert-butylphenol

2-anilino-4,6-ditert-butylphenol (PubChem CID 626675) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-anilino-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-anilino-4,6-ditert-butylphenol
PubChem CID626675
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2-anilino-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Nc2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H27NO/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15/h7-13,21-22H,1-6H3
InChIKeyKFQVMAWFWXYDFH-UHFFFAOYSA-N
XLogP5.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-4,6-ditert-butylphenol?
The IUPAC name of 2-anilino-4,6-ditert-butylphenol (CID 626675) is 2-anilino-4,6-ditert-butylphenol.
What is the SMILES notation for 2-anilino-4,6-ditert-butylphenol?
The canonical SMILES for 2-anilino-4,6-ditert-butylphenol is CC(C)(C)c1cc(Nc2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-anilino-4,6-ditert-butylphenol?
The InChIKey is KFQVMAWFWXYDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-19(2,3)14-12-16(20(4,5)6)18(22)17(13-14)21-15-10-8-7-9-11-15/h7-13,21-22H,1-6H3.
What are the key properties of 2-anilino-4,6-ditert-butylphenol?
2-anilino-4,6-ditert-butylphenol has a molecular weight of 297.44 g/mol, XLogP of 5.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4,6-ditert-butylphenol is sourced from PubChem (CID 626675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).