2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol

C17H18BrNO2 — CID 825717

IUPAC2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3/b19-10+
InChIKeyHNBDVDUJBHDDSE-VXLYETTFSA-N
MW348.24 g/mol
LogP4.91
Rot. Bonds2

About 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol

2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol (PubChem CID 825717) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol
PubChem CID825717
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol
SMILESCC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3/b19-10+
InChIKeyHNBDVDUJBHDDSE-VXLYETTFSA-N
XLogP4.91
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol?
The IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol (CID 825717) is 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol.
What is the SMILES notation for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol?
The canonical SMILES for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol is CC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol?
The InChIKey is HNBDVDUJBHDDSE-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3/b19-10+.
What are the key properties of 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol?
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol has a molecular weight of 348.24 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylphenol is sourced from PubChem (CID 825717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).