2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol

C19H27N3O — CID 135847644

IUPAC2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol
SMILESCc1nccn1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H27N3O/c1-13-20-8-9-22(13)21-12-14-10-15(18(2,3)4)17(23)16(11-14)19(5,6)7/h8-12,23H,1-7H3/b21-12+
InChIKeyKUMCEXXJHWNRGG-CIAFOILYSA-N
MW313.45 g/mol
LogP4.37
Rot. Bonds2

About 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol

2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol (PubChem CID 135847644) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol
PubChem CID135847644
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol
SMILESCc1nccn1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C19H27N3O/c1-13-20-8-9-22(13)21-12-14-10-15(18(2,3)4)17(23)16(11-14)19(5,6)7/h8-12,23H,1-7H3/b21-12+
InChIKeyKUMCEXXJHWNRGG-CIAFOILYSA-N
XLogP4.37
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol (CID 135847644) is 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol is Cc1nccn1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol?
The InChIKey is KUMCEXXJHWNRGG-CIAFOILYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13-20-8-9-22(13)21-12-14-10-15(18(2,3)4)17(23)16(11-14)19(5,6)7/h8-12,23H,1-7H3/b21-12+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol?
2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol has a molecular weight of 313.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-(2-methylimidazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135847644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).