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

C21H27NO2 — CID 137048025

IUPAC3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(/N=C/c2cccc(O)c2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)15-10-16(21(4,5)6)12-17(11-15)22-13-14-8-7-9-18(23)19(14)24/h7-13,23-24H,1-6H3/b22-13+
InChIKeyBWOUOYNAURKYCQ-LPYMAVHISA-N
MW325.45 g/mol
LogP5.44
Rot. Bonds2

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

3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol (PubChem CID 137048025) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
PubChem CID137048025
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol
SMILESCC(C)(C)c1cc(/N=C/c2cccc(O)c2O)cc(C(C)(C)C)c1
InChIInChI=1S/C21H27NO2/c1-20(2,3)15-10-16(21(4,5)6)12-17(11-15)22-13-14-8-7-9-18(23)19(14)24/h7-13,23-24H,1-6H3/b22-13+
InChIKeyBWOUOYNAURKYCQ-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,4-diol
CID 136802639
N-(3,5-ditert-butylphenyl)-1-[4-[(3,5-ditert-butylphenyl)iminomethyl]phenyl]methanimine
CID 132601472
2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 136635876
bis(2-tert-butyl-6-(phenyliminomethyl)phenol);carbanide;hafnium
CID 139242538
2-[[3,5-bis(trimethylsilyl)phenyl]iminomethyl]-6-tert-butylphenol;dichlorozirconium
CID 137156914
3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
CID 1377771
2-[(3,5-dimethylphenyl)iminomethyl]phenol
CID 4108135
3-[[2-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]benzene-1,2-diol
CID 1105722
3-[(2-amino-4,5-dimethylphenyl)iminomethyl]benzene-1,2-diol
CID 136863722
3-[(2,6-diethylphenyl)iminomethyl]benzene-1,2-diol
CID 136753923
2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137082080
3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
CID 3111549

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol (CID 137048025) is 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol is CC(C)(C)c1cc(/N=C/c2cccc(O)c2O)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol?
The InChIKey is BWOUOYNAURKYCQ-LPYMAVHISA-N. The full InChI is InChI=1S/C21H27NO2/c1-20(2,3)15-10-16(21(4,5)6)12-17(11-15)22-13-14-8-7-9-18(23)19(14)24/h7-13,23-24H,1-6H3/b22-13+.
What are the key properties of 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol?
3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-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 3-[(3,5-ditert-butylphenyl)iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 137048025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).