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

C21H31N3O — CID 135847645

IUPAC2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol
SMILESCCCc1nccn1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H31N3O/c1-8-9-18-22-10-11-24(18)23-14-15-12-16(20(2,3)4)19(25)17(13-15)21(5,6)7/h10-14,25H,8-9H2,1-7H3/b23-14+
InChIKeyRESSNZDKUDYAAC-OEAKJJBVSA-N
MW341.50 g/mol
LogP5.02
Rot. Bonds4

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

2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol (PubChem CID 135847645) 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-propylimidazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol
PubChem CID135847645
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol
SMILESCCCc1nccn1/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C21H31N3O/c1-8-9-18-22-10-11-24(18)23-14-15-12-16(20(2,3)4)19(25)17(13-15)21(5,6)7/h10-14,25H,8-9H2,1-7H3/b23-14+
InChIKeyRESSNZDKUDYAAC-OEAKJJBVSA-N
XLogP5.02
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.02
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-propylimidazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol (CID 135847645) is 2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol is CCCc1nccn1/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-propylimidazol-1-yl)iminomethyl]phenol?
The InChIKey is RESSNZDKUDYAAC-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H31N3O/c1-8-9-18-22-10-11-24(18)23-14-15-12-16(20(2,3)4)19(25)17(13-15)21(5,6)7/h10-14,25H,8-9H2,1-7H3/b23-14+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol?
2,6-ditert-butyl-4-[(E)-(2-propylimidazol-1-yl)iminomethyl]phenol has a molecular weight of 341.50 g/mol, XLogP of 5.02, 4 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-propylimidazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135847645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).