2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol

C17H20BrNO2 — CID 60944433

IUPAC2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2c(C)cc(Br)cc2C)c1O
InChIInChI=1S/C17H20BrNO2/c1-4-21-15-7-5-6-13(17(15)20)10-19-16-11(2)8-14(18)9-12(16)3/h5-9,19-20H,4,10H2,1-3H3
InChIKeyQLFSRNFAEARPLK-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.78
Rot. Bonds5

About 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol

2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol (PubChem CID 60944433) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
PubChem CID60944433
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2c(C)cc(Br)cc2C)c1O
InChIInChI=1S/C17H20BrNO2/c1-4-21-15-7-5-6-13(17(15)20)10-19-16-11(2)8-14(18)9-12(16)3/h5-9,19-20H,4,10H2,1-3H3
InChIKeyQLFSRNFAEARPLK-UHFFFAOYSA-N
XLogP4.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-5-methylanilino)methyl]-6-ethoxyphenol
CID 104938251
2-[(2,6-dibromoanilino)methyl]-6-ethoxyphenol
CID 107597220
2-[(3-bromo-2-methylanilino)methyl]-6-ethoxyphenol
CID 103818301
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-methylphenol
CID 115951586
2-[[(3,5-dimethyl-1H-pyrazol-4-yl)amino]methyl]-6-ethoxyphenol
CID 43547329
2-[(2-chloro-4-methylanilino)methyl]-6-ethoxyphenol
CID 28967743
2-[(4-bromo-2-methoxy-6-methylanilino)methyl]-6-chlorophenol
CID 115951587
2-ethoxy-6-[(3-iodoanilino)methyl]phenol
CID 28977257
2-[2-[(4-bromo-2,6-dimethylanilino)methyl]phenoxy]acetonitrile
CID 60944557
2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol
CID 107572598
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-6-ethoxyphenol
CID 61016649
2-[[(5-bromo-3-methylpyridin-1-ium-2-yl)amino]methyl]-6-methoxyphenol
CID 6920874

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol?
The IUPAC name of 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol (CID 60944433) is 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol is CCOc1cccc(CNc2c(C)cc(Br)cc2C)c1O.
What is the InChIKey of 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol?
The InChIKey is QLFSRNFAEARPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-4-21-15-7-5-6-13(17(15)20)10-19-16-11(2)8-14(18)9-12(16)3/h5-9,19-20H,4,10H2,1-3H3.
What are the key properties of 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol?
2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol has a molecular weight of 350.26 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2,6-dimethylanilino)methyl]-6-ethoxyphenol is sourced from PubChem (CID 60944433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).