2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol

C17H17BrClNO — CID 4659881

IUPAC2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol
SMILESCc1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2O)cc1C
InChIInChI=1S/C17H17BrClNO/c1-9-5-6-13(7-10(9)2)20-8-14-11(3)16(19)12(4)15(18)17(14)21/h5-8,21H,1-4H3/b20-8+
InChIKeyXDCWACFEXPHGBX-DNTJNYDQSA-N
MW366.69 g/mol
LogP5.79
Rot. Bonds2

About 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol

2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol (PubChem CID 4659881) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol
PubChem CID4659881
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol
SMILESCc1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2O)cc1C
InChIInChI=1S/C17H17BrClNO/c1-9-5-6-13(7-10(9)2)20-8-14-11(3)16(19)12(4)15(18)17(14)21/h5-8,21H,1-4H3/b20-8+
InChIKeyXDCWACFEXPHGBX-DNTJNYDQSA-N
XLogP5.79
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol?
The IUPAC name of 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol (CID 4659881) is 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol is Cc1ccc(/N=C/c2c(C)c(Cl)c(C)c(Br)c2O)cc1C.
What is the InChIKey of 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol?
The InChIKey is XDCWACFEXPHGBX-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-9-5-6-13(7-10(9)2)20-8-14-11(3)16(19)12(4)15(18)17(14)21/h5-8,21H,1-4H3/b20-8+.
What are the key properties of 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol?
2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol has a molecular weight of 366.69 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[(3,4-dimethylphenyl)iminomethyl]-3,5-dimethylphenol is sourced from PubChem (CID 4659881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).