2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol

C15H23BrO3 — CID 79450805

IUPAC2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCOc1ccc(Br)c(CC(CO)(CO)CC(C)C)c1
InChIInChI=1S/C15H23BrO3/c1-11(2)7-15(9-17,10-18)8-12-6-13(19-3)4-5-14(12)16/h4-6,11,17-18H,7-10H2,1-3H3
InChIKeyOKSPIOVEGXOIQW-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.02
Rot. Bonds7

About 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol

2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 79450805) has the molecular formula C15H23BrO3 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID79450805
Molecular FormulaC15H23BrO3
Molecular Weight331.25 g/mol
Exact Mass330.08
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCOc1ccc(Br)c(CC(CO)(CO)CC(C)C)c1
InChIInChI=1S/C15H23BrO3/c1-11(2)7-15(9-17,10-18)8-12-6-13(19-3)4-5-14(12)16/h4-6,11,17-18H,7-10H2,1-3H3
InChIKeyOKSPIOVEGXOIQW-UHFFFAOYSA-N
XLogP3.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-5-methoxyphenyl)methyl]-2-ethylbutan-1-ol
CID 66060635
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-1-ol
CID 66057917
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-3-ol
CID 65327602
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-ol
CID 65328089
2-[(2-bromo-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107852401
2-(2-bromo-5-methoxyphenyl)ethanol
CID 10489678
1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene
CID 66048487
1-(2-bromo-5-methoxyphenyl)-3-methylbutan-2-one
CID 65327428
1-(2-bromo-5-methoxyphenyl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228340
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-2-ol
CID 65327514
2-[(2-bromo-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882380
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 65379304

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol (CID 79450805) is 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol is COc1ccc(Br)c(CC(CO)(CO)CC(C)C)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is OKSPIOVEGXOIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO3/c1-11(2)7-15(9-17,10-18)8-12-6-13(19-3)4-5-14(12)16/h4-6,11,17-18H,7-10H2,1-3H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 331.25 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 79450805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).