5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol

C14H22BrNO3 — CID 111122786

IUPAC5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCC(O)CC(C)C)c(Br)cc1O
InChIInChI=1S/C14H22BrNO3/c1-9(2)4-11(17)8-16-7-10-5-14(19-3)13(18)6-12(10)15/h5-6,9,11,16-18H,4,7-8H2,1-3H3
InChIKeyVBUTXGWDXCETPK-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.66
Rot. Bonds7

About 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol

5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol (PubChem CID 111122786) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
PubChem CID111122786
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol
SMILESCOc1cc(CNCC(O)CC(C)C)c(Br)cc1O
InChIInChI=1S/C14H22BrNO3/c1-9(2)4-11(17)8-16-7-10-5-14(19-3)13(18)6-12(10)15/h5-6,9,11,16-18H,4,7-8H2,1-3H3
InChIKeyVBUTXGWDXCETPK-UHFFFAOYSA-N
XLogP2.66
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[(hydroxyamino)methyl]-2-methoxyphenol
CID 117372651
5-bromo-2-methoxy-4-[(2-methoxyethylamino)methyl]phenol
CID 115625537
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2,6-dimethoxyphenol
CID 107151715
5-bromo-4-(2-hydroxypropyl)-2-methoxyphenol
CID 117406460
5-bromo-4-[[(2-ethyl-2-hydroxybutyl)amino]methyl]-2-methoxyphenol
CID 111122783
2-[[(2-hydroxy-4-methylpentyl)amino]methyl]phenol;hydrochloride
CID 115603201
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
CID 113232260
5-bromo-4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-2-methoxyphenol
CID 111579393
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43775679
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910427
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-4-methylpentan-1-ol
CID 61247141

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol?
The IUPAC name of 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol (CID 111122786) is 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol?
The canonical SMILES for 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol is COc1cc(CNCC(O)CC(C)C)c(Br)cc1O.
What is the InChIKey of 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol?
The InChIKey is VBUTXGWDXCETPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-9(2)4-11(17)8-16-7-10-5-14(19-3)13(18)6-12(10)15/h5-6,9,11,16-18H,4,7-8H2,1-3H3.
What are the key properties of 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol?
5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol has a molecular weight of 332.24 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[[(2-hydroxy-4-methylpentyl)amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 111122786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).