2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol

C17H20BrNO2 — CID 5245477

IUPAC2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CN(C)Cc2cc(Br)ccc2O)c1
InChIInChI=1S/C17H20BrNO2/c1-11-6-12(2)17(21)14(7-11)10-19(3)9-13-8-15(18)4-5-16(13)20/h4-8,20-21H,9-10H2,1-3H3
InChIKeyYHKZFEFZXJXOKK-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.11
Rot. Bonds4

About 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol

2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol (PubChem CID 5245477) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol
PubChem CID5245477
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CN(C)Cc2cc(Br)ccc2O)c1
InChIInChI=1S/C17H20BrNO2/c1-11-6-12(2)17(21)14(7-11)10-19(3)9-13-8-15(18)4-5-16(13)20/h4-8,20-21H,9-10H2,1-3H3
InChIKeyYHKZFEFZXJXOKK-UHFFFAOYSA-N
XLogP4.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol?
The IUPAC name of 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol (CID 5245477) is 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(CN(C)Cc2cc(Br)ccc2O)c1.
What is the InChIKey of 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol?
The InChIKey is YHKZFEFZXJXOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-11-6-12(2)17(21)14(7-11)10-19(3)9-13-8-15(18)4-5-16(13)20/h4-8,20-21H,9-10H2,1-3H3.
What are the key properties of 2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol?
2-[[(5-bromo-2-hydroxyphenyl)methyl-methylamino]methyl]-4,6-dimethylphenol has a molecular weight of 350.26 g/mol, XLogP of 4.11, 4 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)methyl-methylamino]methyl]-4,6-dimethylphenol is sourced from PubChem (CID 5245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).