2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol

C15H23BrO3 — CID 79450543

IUPAC2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CCOc1cccc(Br)c1
InChIInChI=1S/C15H23BrO3/c1-12(2)9-15(10-17,11-18)6-7-19-14-5-3-4-13(16)8-14/h3-5,8,12,17-18H,6-7,9-11H2,1-2H3
InChIKeyJKDSWLJGQOIMHQ-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.24
Rot. Bonds8

About 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol

2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 79450543) has the molecular formula C15H23BrO3 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID79450543
Molecular FormulaC15H23BrO3
Molecular Weight331.25 g/mol
Exact Mass330.08
IUPAC Name2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CCOc1cccc(Br)c1
InChIInChI=1S/C15H23BrO3/c1-12(2)9-15(10-17,11-18)6-7-19-14-5-3-4-13(16)8-14/h3-5,8,12,17-18H,6-7,9-11H2,1-2H3
InChIKeyJKDSWLJGQOIMHQ-UHFFFAOYSA-N
XLogP3.24
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450187
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
CID 102641790
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
CID 54971752
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
3-(3-bromophenoxy)-N-(2-hydroxy-2,4-dimethylpentyl)propanamide
CID 66178943
1-(3-bromophenoxy)-N,5-dimethylhexan-3-amine
CID 54971176
2-[2-(3-bromophenoxy)ethyl]-N-(2-methylpropyl)pentan-1-amine
CID 63521320
3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
CID 113484809
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
2-[(3-bromophenoxy)methyl]butan-1-ol
CID 117241907

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol (CID 79450543) is 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol is CC(C)CC(CO)(CO)CCOc1cccc(Br)c1.
What is the InChIKey of 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is JKDSWLJGQOIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO3/c1-12(2)9-15(10-17,11-18)6-7-19-14-5-3-4-13(16)8-14/h3-5,8,12,17-18H,6-7,9-11H2,1-2H3.
What are the key properties of 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 331.25 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 79450543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).