3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol

C12H17BrO2 — CID 171859819

IUPAC3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
SMILESCC(C)c1ccccc1C(O)C(O)CBr
InChIInChI=1S/C12H17BrO2/c1-8(2)9-5-3-4-6-10(9)12(15)11(14)7-13/h3-6,8,11-12,14-15H,7H2,1-2H3
InChIKeyDAHNNIVSRJGMEX-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.60
Rot. Bonds4

About 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol

3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol (PubChem CID 171859819) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
PubChem CID171859819
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol
SMILESCC(C)c1ccccc1C(O)C(O)CBr
InChIInChI=1S/C12H17BrO2/c1-8(2)9-5-3-4-6-10(9)12(15)11(14)7-13/h3-6,8,11-12,14-15H,7H2,1-2H3
InChIKeyDAHNNIVSRJGMEX-UHFFFAOYSA-N
XLogP2.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-bromo-1-(2-propan-2-ylphenyl)ethanol
CID 141407511
2,2-dichloro-1-(2-propan-2-ylphenyl)ethanol
CID 164892155
1,2-di(propan-2-yl)benzene;1-sulfanylethanol
CID 174932639
4-azido-1-(2-propan-2-ylphenyl)butane-1,2-diol
CID 171879302
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
3-bromo-1-(3-chloro-2-methoxyphenyl)propane-1,2-diol
CID 171861207
1-butan-2-yl-2-propan-2-ylbenzene;ethane
CID 143715642
3-bromo-1-(2-morpholin-4-ylphenyl)propane-1,2-diol
CID 171861252
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
1-(4-amino-2,3-dimethylphenyl)-3-bromopropane-1,2-diol
CID 171860042
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
3-amino-1-(2-propan-2-ylphenyl)propan-1-ol
CID 82605381

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol (CID 171859819) is 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol is CC(C)c1ccccc1C(O)C(O)CBr.
What is the InChIKey of 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol?
The InChIKey is DAHNNIVSRJGMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-8(2)9-5-3-4-6-10(9)12(15)11(14)7-13/h3-6,8,11-12,14-15H,7H2,1-2H3.
What are the key properties of 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol?
3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol has a molecular weight of 273.17 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-propan-2-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 171859819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).