2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile

C21H26N2O — CID 22401580

IUPAC2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile
SMILESCC(C)(C)c1cc(Nc2ccccc2C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H26N2O/c1-20(2,3)16-11-15(12-17(19(16)24)21(4,5)6)23-18-10-8-7-9-14(18)13-22/h7-12,23-24H,1-6H3
InChIKeyUXTSLUDHHFBZPY-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.60
Rot. Bonds2

About 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile

2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile (PubChem CID 22401580) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile.

Molecular Properties

Compound Name2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile
PubChem CID22401580
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile
SMILESCC(C)(C)c1cc(Nc2ccccc2C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C21H26N2O/c1-20(2,3)16-11-15(12-17(19(16)24)21(4,5)6)23-18-10-8-7-9-14(18)13-22/h7-12,23-24H,1-6H3
InChIKeyUXTSLUDHHFBZPY-UHFFFAOYSA-N
XLogP5.60
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)anilino]benzonitrile
CID 117027188
2-[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 15027735
3-N-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057400
N-(2-tert-butylphenyl)-6-(2-cyanoanilino)pyridazine-3-carboxamide
CID 109128317
N-tert-butyl-5-(2-cyanoanilino)pyridine-2-carboxamide
CID 109195159
N-tert-butyl-2-(2-cyanoanilino)pyrimidine-5-carboxamide
CID 109262949
2-(3-amino-5-methoxyanilino)benzonitrile
CID 80721669
2-(3-bromo-4-methylanilino)benzonitrile
CID 63512186
2-(2-tert-butylanilino)-N-(2-cyanophenyl)pyrimidine-5-carboxamide
CID 109268251
2,6-ditert-butyl-4-(pyridin-4-ylamino)phenol
CID 140987666
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
1-N'-(2-tert-butylphenyl)-1-N-(2-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108982236

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile?
The IUPAC name of 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile (CID 22401580) is 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile.
What is the SMILES notation for 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile?
The canonical SMILES for 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile is CC(C)(C)c1cc(Nc2ccccc2C#N)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile?
The InChIKey is UXTSLUDHHFBZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-20(2,3)16-11-15(12-17(19(16)24)21(4,5)6)23-18-10-8-7-9-14(18)13-22/h7-12,23-24H,1-6H3.
What are the key properties of 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile?
2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile has a molecular weight of 322.45 g/mol, XLogP of 5.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butyl-4-hydroxyanilino)benzonitrile is sourced from PubChem (CID 22401580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).