1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol

C18H21BrO2 — CID 82959280

IUPAC1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
SMILESCCC(C)c1ccccc1Oc1ccc(Br)cc1C(C)O
InChIInChI=1S/C18H21BrO2/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(19)11-16(18)13(3)20/h5-13,20H,4H2,1-3H3
InChIKeyXIKSKYKRBNEDCJ-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.81
Rot. Bonds5

About 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol

1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol (PubChem CID 82959280) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
PubChem CID82959280
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol
SMILESCCC(C)c1ccccc1Oc1ccc(Br)cc1C(C)O
InChIInChI=1S/C18H21BrO2/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(19)11-16(18)13(3)20/h5-13,20H,4H2,1-3H3
InChIKeyXIKSKYKRBNEDCJ-UHFFFAOYSA-N
XLogP5.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-(2-butan-2-ylphenoxy)-5-fluorophenyl]ethanol
CID 63541276
(1R)-1-[3-bromo-4-(2-butan-2-ylphenoxy)phenyl]ethanol
CID 63541744
[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]methanamine
CID 114889865
1-[2-(2,4-dibromophenoxy)phenyl]ethanol
CID 64720452
(1R)-1-[2-(2,4-dibromophenoxy)phenyl]ethanol
CID 78999180
4-bromo-2-(2-butan-2-ylphenoxy)-1-(chloromethyl)benzene
CID 63566959
1-[2-(2-amino-5-bromophenoxy)phenyl]ethanol
CID 67246950
1-[2-(4-bromo-2-chlorophenoxy)phenyl]propan-1-ol
CID 112679109
3-bromo-4-(2-butan-2-ylphenoxy)benzoic acid
CID 82789766
1-[5-bromo-2-(5-bromo-2-chlorophenoxy)phenyl]ethanol
CID 82970318
1-[5-bromo-2-(2-chloro-4-fluorophenoxy)phenyl]ethanol
CID 82970752
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol (CID 82959280) is 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol is CCC(C)c1ccccc1Oc1ccc(Br)cc1C(C)O.
What is the InChIKey of 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol?
The InChIKey is XIKSKYKRBNEDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-4-12(2)15-7-5-6-8-17(15)21-18-10-9-14(19)11-16(18)13(3)20/h5-13,20H,4H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol?
1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol has a molecular weight of 349.27 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-butan-2-ylphenoxy)phenyl]ethanol is sourced from PubChem (CID 82959280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).