2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane

C14H18Br2O2 — CID 112621341

IUPAC2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
SMILESCc1cc(Br)cc(CBr)c1OCC1CCCCO1
InChIInChI=1S/C14H18Br2O2/c1-10-6-12(16)7-11(8-15)14(10)18-9-13-4-2-3-5-17-13/h6-7,13H,2-5,8-9H2,1H3
InChIKeyZMHDDBWYDZQOFK-UHFFFAOYSA-N
MW378.10 g/mol
LogP4.60
Rot. Bonds4

About 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane

2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane (PubChem CID 112621341) has the molecular formula C14H18Br2O2 and a molecular weight of 378.10 g/mol. Its IUPAC name is 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane.

Molecular Properties

Compound Name2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
PubChem CID112621341
Molecular FormulaC14H18Br2O2
Molecular Weight378.10 g/mol
Exact Mass375.97
IUPAC Name2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
SMILESCc1cc(Br)cc(CBr)c1OCC1CCCCO1
InChIInChI=1S/C14H18Br2O2/c1-10-6-12(16)7-11(8-15)14(10)18-9-13-4-2-3-5-17-13/h6-7,13H,2-5,8-9H2,1H3
InChIKeyZMHDDBWYDZQOFK-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(bromomethyl)-4,6-dichlorophenoxy]methyl]oxane
CID 43592015
3-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxolane
CID 112621394
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137
1-[3,5-dibromo-4-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 107739802
2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
CID 112614015
[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methanol
CID 112621165
2-[[2-bromo-4-(chloromethyl)-6-methoxyphenoxy]methyl]oxane
CID 43622743
5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
CID 112621406
1-[3-bromo-2-(oxan-2-ylmethoxy)phenyl]propan-2-amine
CID 61392575
N-[[3,5-dimethyl-4-(oxolan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43276802
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
2-methyl-N-[[3-methyl-2-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115954254

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane?
The IUPAC name of 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane (CID 112621341) is 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane.
What is the SMILES notation for 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane?
The canonical SMILES for 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane is Cc1cc(Br)cc(CBr)c1OCC1CCCCO1.
What is the InChIKey of 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane?
The InChIKey is ZMHDDBWYDZQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O2/c1-10-6-12(16)7-11(8-15)14(10)18-9-13-4-2-3-5-17-13/h6-7,13H,2-5,8-9H2,1H3.
What are the key properties of 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane?
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane has a molecular weight of 378.10 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane is sourced from PubChem (CID 112621341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).