2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol

C13H19BrO2 — CID 79449753

IUPAC2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1ccccc1Br
InChIInChI=1S/C13H19BrO2/c1-10(2)13(8-15,9-16)7-11-5-3-4-6-12(11)14/h3-6,10,15-16H,7-9H2,1-2H3
InChIKeyUTAGJSJCRCUYSY-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.62
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol

2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 79449753) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID79449753
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCC(C)C(CO)(CO)Cc1ccccc1Br
InChIInChI=1S/C13H19BrO2/c1-10(2)13(8-15,9-16)7-11-5-3-4-6-12(11)14/h3-6,10,15-16H,7-9H2,1-2H3
InChIKeyUTAGJSJCRCUYSY-UHFFFAOYSA-N
XLogP2.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-2-[(2-bromo-3-fluorophenyl)methyl]-3-methylbutan-1-ol
CID 106507545
2-[(2-bromophenyl)methyl]-3-methylbutan-1-ol
CID 66060049
2-[(2-bromophenyl)methyl]-2-phenylbutan-1-ol
CID 66059776
[1-(2-bromophenyl)-2-methylpropan-2-yl]azanium
CID 156884808
1-bromo-2-(2,2-difluoropropyl)benzene
CID 84698254
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propan-2-ylpropane-1,3-diol
CID 114166996
1-(2-bromophenyl)-2-phenylpropan-2-ol
CID 60798344
1-bromo-2-(3-bromo-2,2-dimethylpropyl)benzene
CID 66049057
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
1-(2-bromophenyl)-2-methylpentan-2-ol
CID 80557375
1-bromo-2-(3,3,3-trifluoro-2-methylpropyl)benzene
CID 134968828
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol (CID 79449753) is 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol is CC(C)C(CO)(CO)Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is UTAGJSJCRCUYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-10(2)13(8-15,9-16)7-11-5-3-4-6-12(11)14/h3-6,10,15-16H,7-9H2,1-2H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 287.20 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79449753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).