2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol

C15H23BrO3 — CID 79450187

IUPAC2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CCOc1ccc(Br)cc1
InChIInChI=1S/C15H23BrO3/c1-12(2)9-15(10-17,11-18)7-8-19-14-5-3-13(16)4-6-14/h3-6,12,17-18H,7-11H2,1-2H3
InChIKeyPIOFADOZPQJNKE-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.24
Rot. Bonds8

About 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol

2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 79450187) has the molecular formula C15H23BrO3 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID79450187
Molecular FormulaC15H23BrO3
Molecular Weight331.25 g/mol
Exact Mass330.08
IUPAC Name2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)CCOc1ccc(Br)cc1
InChIInChI=1S/C15H23BrO3/c1-12(2)9-15(10-17,11-18)7-8-19-14-5-3-13(16)4-6-14/h3-6,12,17-18H,7-11H2,1-2H3
InChIKeyPIOFADOZPQJNKE-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-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450543
2-[2-(4-bromophenoxy)ethyl]-2-propan-2-ylpropane-1,3-diol
CID 79450916
2-(aminomethyl)-4-(4-bromophenoxy)-2-ethylbutan-1-ol
CID 106508332
2-(aminomethyl)-2-[2-(4-methoxyphenoxy)ethyl]-4-methylpentan-1-ol
CID 106507913
4-(4-bromophenoxy)butan-2-ol
CID 112686550
4-(4-bromophenoxy)-2,2-diethylbutan-1-amine
CID 55106538
1-bromo-4-[3-(bromomethyl)-3,4-dimethylpentoxy]benzene
CID 83152114
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
1-bromo-4-[(4S)-4-methylhexoxy]benzene
CID 14692508
4-(4-bromophenoxy)-N-tert-butyl-2,2-diethylbutan-1-amine
CID 63507256
2-[2-(4-bromophenoxy)ethyl]-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 63522937
2-[2-(4-bromophenoxy)ethyl-methylamino]-2-methylpropan-1-ol
CID 115637871

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol (CID 79450187) is 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol is CC(C)CC(CO)(CO)CCOc1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is PIOFADOZPQJNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO3/c1-12(2)9-15(10-17,11-18)7-8-19-14-5-3-13(16)4-6-14/h3-6,12,17-18H,7-11H2,1-2H3.
What are the key properties of 2-[2-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol?
2-[2-(4-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-(4-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 79450187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).