2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol

C21H27NO2 — CID 136802639

IUPAC2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol
SMILESCC(C)(C)c1cc(/N=C/c2cc(O)ccc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)15-10-16(21(4,5)6)12-17(11-15)22-13-14-9-18(23)7-8-19(14)24/h7-13,23-24H,1-6H3/b22-13+
InChIKeyKXUYEQSXQKPZEZ-LPYMAVHISA-N
MW325.45 g/mol
LogP5.44
Rot. Bonds2

About 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol

2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol (PubChem CID 136802639) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol
PubChem CID136802639
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol
SMILESCC(C)(C)c1cc(/N=C/c2cc(O)ccc2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)15-10-16(21(4,5)6)12-17(11-15)22-13-14-9-18(23)7-8-19(14)24/h7-13,23-24H,1-6H3/b22-13+
InChIKeyKXUYEQSXQKPZEZ-LPYMAVHISA-N
XLogP5.44
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
CID 137048025
2-[(3-methylphenyl)iminomethyl]benzene-1,4-diol
CID 173347602
N-(3,5-ditert-butylphenyl)-1-[4-[(3,5-ditert-butylphenyl)iminomethyl]phenyl]methanimine
CID 132601472
2-[(E)-hydroxyiminomethyl]benzene-1,4-diol
CID 135483979
2-[(E)-(dimethylhydrazinylidene)methyl]benzene-1,4-diol
CID 135532292
4-chloro-2-[(4-hydroxyphenyl)iminomethyl]phenol
CID 135757927
4-methyl-2-[(4-methylphenyl)iminomethyl]phenol
CID 3627082
4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol
CID 136928876
2-[(3,5-dimethylphenyl)iminomethyl]phenol
CID 4108135
phenyl 5-[(2,5-dihydroxyphenyl)methylideneamino]-2-hydroxybenzoate
CID 135492530
2-[[(2S)-1,1-bis(3,5-ditert-butylphenyl)-1-hydroxypropan-2-yl]iminomethyl]-4-chlorophenol
CID 136722734
methyl N'-[(2,5-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 137207506

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol?
The IUPAC name of 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol (CID 136802639) is 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol?
The canonical SMILES for 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol is CC(C)(C)c1cc(/N=C/c2cc(O)ccc2O)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol?
The InChIKey is KXUYEQSXQKPZEZ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H27NO2/c1-20(2,3)15-10-16(21(4,5)6)12-17(11-15)22-13-14-9-18(23)7-8-19(14)24/h7-13,23-24H,1-6H3/b22-13+.
What are the key properties of 2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol?
2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol has a molecular weight of 325.45 g/mol, XLogP of 5.44, 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-butylphenyl)iminomethyl]benzene-1,4-diol is sourced from PubChem (CID 136802639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).