4-(2-bromo-4-methylphenyl)pentane-1,2-diol

C12H17BrO2 — CID 83924520

IUPAC4-(2-bromo-4-methylphenyl)pentane-1,2-diol
SMILESCc1ccc(C(C)CC(O)CO)c(Br)c1
InChIInChI=1S/C12H17BrO2/c1-8-3-4-11(12(13)5-8)9(2)6-10(15)7-14/h3-5,9-10,14-15H,6-7H2,1-2H3
InChIKeyFHOVTKWDJKCUCS-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.60
Rot. Bonds4

About 4-(2-bromo-4-methylphenyl)pentane-1,2-diol

4-(2-bromo-4-methylphenyl)pentane-1,2-diol (PubChem CID 83924520) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)pentane-1,2-diol.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)pentane-1,2-diol
PubChem CID83924520
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name4-(2-bromo-4-methylphenyl)pentane-1,2-diol
SMILESCc1ccc(C(C)CC(O)CO)c(Br)c1
InChIInChI=1S/C12H17BrO2/c1-8-3-4-11(12(13)5-8)9(2)6-10(15)7-14/h3-5,9-10,14-15H,6-7H2,1-2H3
InChIKeyFHOVTKWDJKCUCS-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

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Related Compounds

3-(2-bromo-4-methylphenyl)butanethioamide
CID 83924459
(1R,2S)-1-amino-1-(2-bromo-4-methylphenyl)propan-2-ol;hydrochloride
CID 171261686
(2S,4S)-4-[4-(3-hydroxyprop-1-en-2-yl)-2-methylphenyl]pentane-1,2-diol
CID 177494143
(1S,2R)-1-amino-1-(2-bromo-4-methylphenyl)-3-methylbutan-2-ol
CID 131392240
bis(2-bromo-4-methylphenyl)methanamine
CID 139840771
1-(2-bromo-5-methylphenyl)-3-methylbutan-1-ol
CID 83988258
4-(3,4-dimethylphenyl)pentane-1,2-diol
CID 83927966
(3R)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171247088
(3S)-3-amino-3-(2-bromo-4-methylphenyl)-2,2-difluoropropan-1-ol
CID 131483084
2-(2-chloro-4-methylphenyl)propan-1-ol
CID 117279955
1-(2-bromo-4-methylphenyl)-N,3,5-trimethylhexan-1-amine
CID 114201075
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)pentane-1,2-diol?
The IUPAC name of 4-(2-bromo-4-methylphenyl)pentane-1,2-diol (CID 83924520) is 4-(2-bromo-4-methylphenyl)pentane-1,2-diol.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)pentane-1,2-diol?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)pentane-1,2-diol is Cc1ccc(C(C)CC(O)CO)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)pentane-1,2-diol?
The InChIKey is FHOVTKWDJKCUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c1-8-3-4-11(12(13)5-8)9(2)6-10(15)7-14/h3-5,9-10,14-15H,6-7H2,1-2H3.
What are the key properties of 4-(2-bromo-4-methylphenyl)pentane-1,2-diol?
4-(2-bromo-4-methylphenyl)pentane-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 4-(2-bromo-4-methylphenyl)pentane-1,2-diol is sourced from PubChem (CID 83924520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).