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

C21H31N3O — CID 135847641

IUPAC2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol
SMILESCC(C)c1nccn1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H31N3O/c1-14(2)19-22-9-10-24(19)23-13-15-11-16(20(3,4)5)18(25)17(12-15)21(6,7)8/h9-14,25H,1-8H3/b23-13+
InChIKeyNKJKBRALSSHIPF-YDZHTSKRSA-N
MW341.50 g/mol
LogP5.19
Rot. Bonds3

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

2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol (PubChem CID 135847641) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol
PubChem CID135847641
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol
SMILESCC(C)c1nccn1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H31N3O/c1-14(2)19-22-9-10-24(19)23-13-15-11-16(20(3,4)5)18(25)17(12-15)21(6,7)8/h9-14,25H,1-8H3/b23-13+
InChIKeyNKJKBRALSSHIPF-YDZHTSKRSA-N
XLogP5.19
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.19
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-propan-2-ylimidazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol (CID 135847641) is 2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol is CC(C)c1nccn1/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-propan-2-ylimidazol-1-yl)iminomethyl]phenol?
The InChIKey is NKJKBRALSSHIPF-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H31N3O/c1-14(2)19-22-9-10-24(19)23-13-15-11-16(20(3,4)5)18(25)17(12-15)21(6,7)8/h9-14,25H,1-8H3/b23-13+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol?
2,6-ditert-butyl-4-[(E)-(2-propan-2-ylimidazol-1-yl)iminomethyl]phenol has a molecular weight of 341.50 g/mol, XLogP of 5.19, 3 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-propan-2-ylimidazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135847641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).