4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol

C12H17BrO2 — CID 171891556

IUPAC4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
SMILESCc1cc(C)cc(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H17BrO2/c1-8-5-9(2)7-10(6-8)12(15)11(14)3-4-13/h5-7,11-12,14-15H,3-4H2,1-2H3
InChIKeyUKIMYXMAXLJEAO-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.48
Rot. Bonds4

About 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol

4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol (PubChem CID 171891556) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
PubChem CID171891556
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
SMILESCc1cc(C)cc(C(O)C(O)CCBr)c1
InChIInChI=1S/C12H17BrO2/c1-8-5-9(2)7-10(6-8)12(15)11(14)3-4-13/h5-7,11-12,14-15H,3-4H2,1-2H3
InChIKeyUKIMYXMAXLJEAO-UHFFFAOYSA-N
XLogP2.48
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 ≤ 52.48
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

4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
1-(2-amino-3,5-dimethylphenyl)-4-bromobutane-1,2-diol
CID 171892057
1-(3-fluoro-5-methylphenyl)pentane-1,2-diol
CID 103454916
1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
CID 171891706
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259
3-amino-1-(3-bromo-5-methylphenyl)propane-1,2-diol
CID 170829300
1-(3,5-dimethylphenyl)-2-methylpentan-1-ol
CID 63901831
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol (CID 171891556) is 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol is Cc1cc(C)cc(C(O)C(O)CCBr)c1.
What is the InChIKey of 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol?
The InChIKey is UKIMYXMAXLJEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-8-5-9(2)7-10(6-8)12(15)11(14)3-4-13/h5-7,11-12,14-15H,3-4H2,1-2H3.
What are the key properties of 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol?
4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol has a molecular weight of 273.17 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol is sourced from PubChem (CID 171891556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).