1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol

C17H19BrO2 — CID 83988700

IUPAC1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc(Oc2ccccc2)ccc1Br
InChIInChI=1S/C17H19BrO2/c1-12(2)10-17(19)15-11-14(8-9-16(15)18)20-13-6-4-3-5-7-13/h3-9,11-12,17,19H,10H2,1-2H3
InChIKeyHPLPTCGIWZBGFV-UHFFFAOYSA-N
MW335.24 g/mol
LogP5.32
Rot. Bonds5

About 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol

1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol (PubChem CID 83988700) has the molecular formula C17H19BrO2 and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol
PubChem CID83988700
Molecular FormulaC17H19BrO2
Molecular Weight335.24 g/mol
Exact Mass334.06
IUPAC Name1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol
SMILESCC(C)CC(O)c1cc(Oc2ccccc2)ccc1Br
InChIInChI=1S/C17H19BrO2/c1-12(2)10-17(19)15-11-14(8-9-16(15)18)20-13-6-4-3-5-7-13/h3-9,11-12,17,19H,10H2,1-2H3
InChIKeyHPLPTCGIWZBGFV-UHFFFAOYSA-N
XLogP5.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.24
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol?
The IUPAC name of 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol (CID 83988700) is 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol.
What is the SMILES notation for 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol?
The canonical SMILES for 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol is CC(C)CC(O)c1cc(Oc2ccccc2)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol?
The InChIKey is HPLPTCGIWZBGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2/c1-12(2)10-17(19)15-11-14(8-9-16(15)18)20-13-6-4-3-5-7-13/h3-9,11-12,17,19H,10H2,1-2H3.
What are the key properties of 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol?
1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol has a molecular weight of 335.24 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-phenoxyphenyl)-3-methylbutan-1-ol is sourced from PubChem (CID 83988700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).