2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol

C13H19Br2NO3 — CID 106250300

IUPAC2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol
SMILESCOCCC(C)(O)CNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H19Br2NO3/c1-13(18,3-4-19-2)8-16-7-9-5-10(14)12(17)11(15)6-9/h5-6,16-18H,3-4,7-8H2,1-2H3
InChIKeyIVXYYZZVGCOBRR-UHFFFAOYSA-N
MW397.11 g/mol
LogP2.79
Rot. Bonds7

About 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol

2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol (PubChem CID 106250300) has the molecular formula C13H19Br2NO3 and a molecular weight of 397.11 g/mol. Its IUPAC name is 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol
PubChem CID106250300
Molecular FormulaC13H19Br2NO3
Molecular Weight397.11 g/mol
Exact Mass394.97
IUPAC Name2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol
SMILESCOCCC(C)(O)CNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C13H19Br2NO3/c1-13(18,3-4-19-2)8-16-7-9-5-10(14)12(17)11(15)6-9/h5-6,16-18H,3-4,7-8H2,1-2H3
InChIKeyIVXYYZZVGCOBRR-UHFFFAOYSA-N
XLogP2.79
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol with MolForge

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 114164721
2-bromo-6-methoxy-4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 104625173
1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113244921
4-methoxy-2-methyl-1-[[4-(2-methylpropyl)phenyl]methylamino]butan-2-ol
CID 103748411
1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106253897
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
1-[(1-ethylpyrrol-3-yl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 103270503
2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile
CID 106249817
1-[(2-bromo-3-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106255103
1-[(2-fluoro-4-methoxyphenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106254304
6-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]pyridin-3-ol
CID 113384066
1-[(2,5-difluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113237042

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol (CID 106250300) is 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol is COCCC(C)(O)CNCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol?
The InChIKey is IVXYYZZVGCOBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO3/c1-13(18,3-4-19-2)8-16-7-9-5-10(14)12(17)11(15)6-9/h5-6,16-18H,3-4,7-8H2,1-2H3.
What are the key properties of 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol?
2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol has a molecular weight of 397.11 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol is sourced from PubChem (CID 106250300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).