1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol

C13H17BrO3 — CID 107135111

IUPAC1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1OC1CCCOC1
InChIInChI=1S/C13H17BrO3/c1-9(15)12-5-4-10(14)7-13(12)17-11-3-2-6-16-8-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3
InChIKeyZQBBUYNKAQYEGO-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.06
Rot. Bonds3

About 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol

1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol (PubChem CID 107135111) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
PubChem CID107135111
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1OC1CCCOC1
InChIInChI=1S/C13H17BrO3/c1-9(15)12-5-4-10(14)7-13(12)17-11-3-2-6-16-8-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3
InChIKeyZQBBUYNKAQYEGO-UHFFFAOYSA-N
XLogP3.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-methyl-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135084
1-[4-bromo-2-(oxan-3-yloxy)phenyl]-N-methylethanamine
CID 107134569
1-[5-methyl-2-(oxan-3-yloxy)phenyl]ethanol
CID 107135051
N-[[5-bromo-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134235
(1R)-1-[4-fluoro-2-(oxolan-3-yloxy)phenyl]ethanol
CID 63557560
1-[5-bromo-2-(oxan-3-yloxy)phenyl]-N-ethylethanamine
CID 107134357
[5-bromo-2-(oxan-3-yloxy)phenyl]methanol
CID 107135040
(1R)-1-[5-bromo-2-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556778
1-[2-(oxolan-3-yloxy)phenyl]ethanol
CID 63558983
1-(4-bromo-2-cyclopentyloxyphenyl)ethanamine
CID 82975923
3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
CID 102948579
(1R)-1-[3-methoxy-4-(oxan-3-yloxy)phenyl]ethanol
CID 107135071

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol (CID 107135111) is 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol is CC(O)c1ccc(Br)cc1OC1CCCOC1.
What is the InChIKey of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol?
The InChIKey is ZQBBUYNKAQYEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-9(15)12-5-4-10(14)7-13(12)17-11-3-2-6-16-8-11/h4-5,7,9,11,15H,2-3,6,8H2,1H3.
What are the key properties of 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol?
1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol has a molecular weight of 301.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(oxan-3-yloxy)phenyl]ethanol is sourced from PubChem (CID 107135111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).