3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol

C13H19BrO2 — CID 115919506

IUPAC3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(Br)cc1C
InChIInChI=1S/C13H19BrO2/c1-4-13(15,5-2)9-16-12-7-6-11(14)8-10(12)3/h6-8,15H,4-5,9H2,1-3H3
InChIKeyYFBIRELETMPRER-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.69
Rot. Bonds5

About 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol

3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol (PubChem CID 115919506) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol
PubChem CID115919506
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1ccc(Br)cc1C
InChIInChI=1S/C13H19BrO2/c1-4-13(15,5-2)9-16-12-7-6-11(14)8-10(12)3/h6-8,15H,4-5,9H2,1-3H3
InChIKeyYFBIRELETMPRER-UHFFFAOYSA-N
XLogP3.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(1-hydroxyethyl)-2-methylphenoxy]methyl]pentan-3-ol
CID 114494496
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
2-(4-bromo-2-methylphenoxy)acetamide
CID 803456
2-[[4-[3-[4-(2-ethyl-2-hydroxybutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]propane-1,3-diol
CID 155566184
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
2-[(4-bromo-2-methylphenoxy)methyl]prop-2-ene-1-thiol
CID 103073803
2-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)ethanone
CID 55221609
4-bromo-2-methyl-1-(2-methylpropoxy)benzene
CID 63529292
4-bromo-2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 63217061
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
2-(4-bromo-2-methylphenoxy)-1-(4-ethoxyphenyl)ethanone
CID 63566036

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol?
The IUPAC name of 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol (CID 115919506) is 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol?
The canonical SMILES for 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol is CCC(O)(CC)COc1ccc(Br)cc1C.
What is the InChIKey of 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol?
The InChIKey is YFBIRELETMPRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-4-13(15,5-2)9-16-12-7-6-11(14)8-10(12)3/h6-8,15H,4-5,9H2,1-3H3.
What are the key properties of 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol?
3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol has a molecular weight of 287.20 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylphenoxy)methyl]pentan-3-ol is sourced from PubChem (CID 115919506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).