2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol

C17H18BrNO2 — CID 137059390

IUPAC2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1O
InChIInChI=1S/C17H18BrNO2/c1-4-21-16-9-13(8-15(18)17(16)20)10-19-14-6-5-11(2)12(3)7-14/h5-10,20H,4H2,1-3H3/b19-10+
InChIKeyXNBXHIPCONKLOT-VXLYETTFSA-N
MW348.24 g/mol
LogP4.92
Rot. Bonds4

About 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol

2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol (PubChem CID 137059390) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
PubChem CID137059390
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
SMILESCCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1O
InChIInChI=1S/C17H18BrNO2/c1-4-21-16-9-13(8-15(18)17(16)20)10-19-14-6-5-11(2)12(3)7-14/h5-10,20H,4H2,1-3H3/b19-10+
InChIKeyXNBXHIPCONKLOT-VXLYETTFSA-N
XLogP4.92
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4-[(3,4-dimethylphenyl)iminomethyl]phenol
CID 137138656
2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenol
CID 4155437
1-(3-bromo-4,5-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 50884560
2-bromo-4-[(4-ethylphenyl)iminomethyl]-6-methoxyphenol
CID 137021949
2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid
CID 126222878
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135825113
N-[(Z)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 136791940
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methylphenyl)methanimine
CID 50885371
methyl N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]carbamate
CID 135852617
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
CID 126205504
(NZ)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methylbenzenesulfonamide
CID 136873764
N-(3,4-dimethylphenyl)-1-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 126224516

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol?
The IUPAC name of 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol (CID 137059390) is 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol.
What is the SMILES notation for 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol?
The canonical SMILES for 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol is CCOc1cc(/C=N/c2ccc(C)c(C)c2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol?
The InChIKey is XNBXHIPCONKLOT-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-4-21-16-9-13(8-15(18)17(16)20)10-19-14-6-5-11(2)12(3)7-14/h5-10,20H,4H2,1-3H3/b19-10+.
What are the key properties of 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol?
2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol has a molecular weight of 348.24 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol is sourced from PubChem (CID 137059390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).