4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol

C21H28N2O2 — CID 170984159

IUPAC4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/C=N/Cc2cccnc2)c(O)c1O
InChIInChI=1S/C21H28N2O2/c1-20(2,3)16-10-17(21(4,5)6)19(25)18(24)15(16)13-23-12-14-8-7-9-22-11-14/h7-11,13,24-25H,12H2,1-6H3/b23-13+
InChIKeyFWNQRAGGQGIPSX-YDZHTSKRSA-N
MW340.47 g/mol
LogP4.71
Rot. Bonds3

About 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol

4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol (PubChem CID 170984159) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol
PubChem CID170984159
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(/C=N/Cc2cccnc2)c(O)c1O
InChIInChI=1S/C21H28N2O2/c1-20(2,3)16-10-17(21(4,5)6)19(25)18(24)15(16)13-23-12-14-8-7-9-22-11-14/h7-11,13,24-25H,12H2,1-6H3/b23-13+
InChIKeyFWNQRAGGQGIPSX-YDZHTSKRSA-N
XLogP4.71
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,4-diiodo-6-(pyridin-3-ylmethyliminomethyl)phenol
CID 135869135
4-(pyridin-3-ylmethyliminomethyl)benzene-1,3-diol
CID 135936172
1-(3-tert-butyl-2-hydroxy-5-methoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 22099403
N-hydroxy-N'-(pyridin-3-ylmethyl)methanimidamide
CID 54404676
2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol
CID 141043283
4,6-ditert-butyl-3-[(2-methoxyphenyl)iminomethyl]benzene-1,2-diol
CID 138115656
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910888
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide
CID 163715259
2-phenyl-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 1487930
2-(aminomethyl)-4-tert-butyl-6-(pyridin-3-ylmethyl)phenol;hydrochloride
CID 70566550
3-pyridin-3-ylprop-1-en-1-ol;hydrochloride
CID 67682923
3-(2,2-dimethylpropyl)pyridine;methane
CID 160666805

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol?
The IUPAC name of 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol (CID 170984159) is 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol.
What is the SMILES notation for 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol?
The canonical SMILES for 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol is CC(C)(C)c1cc(C(C)(C)C)c(/C=N/Cc2cccnc2)c(O)c1O.
What is the InChIKey of 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol?
The InChIKey is FWNQRAGGQGIPSX-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-20(2,3)16-10-17(21(4,5)6)19(25)18(24)15(16)13-23-12-14-8-7-9-22-11-14/h7-11,13,24-25H,12H2,1-6H3/b23-13+.
What are the key properties of 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol?
4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol has a molecular weight of 340.47 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-3-(pyridin-3-ylmethyliminomethyl)benzene-1,2-diol is sourced from PubChem (CID 170984159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).