2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane

C15H21BrO2 — CID 112614116

IUPAC2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
SMILESCc1cccc(CBr)c1OCCCC1CCCO1
InChIInChI=1S/C15H21BrO2/c1-12-5-2-6-13(11-16)15(12)18-10-4-8-14-7-3-9-17-14/h2,5-6,14H,3-4,7-11H2,1H3
InChIKeyUSBZNMFTKLCTAJ-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.23
Rot. Bonds6

About 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane

2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane (PubChem CID 112614116) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane.

Molecular Properties

Compound Name2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
PubChem CID112614116
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Name2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane
SMILESCc1cccc(CBr)c1OCCCC1CCCO1
InChIInChI=1S/C15H21BrO2/c1-12-5-2-6-13(11-16)15(12)18-10-4-8-14-7-3-9-17-14/h2,5-6,14H,3-4,7-11H2,1H3
InChIKeyUSBZNMFTKLCTAJ-UHFFFAOYSA-N
XLogP4.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[2-(bromomethyl)-6-chlorophenoxy]propyl]oxolane
CID 112613783
[3-methoxy-2-[3-(oxolan-2-yl)propoxy]phenyl]methanamine
CID 65158689
[3-chloro-2-[3-(oxolan-2-yl)propoxy]phenyl]methanol
CID 112612609
2-[3-fluoro-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 112615284
3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65158626
2-(bromomethyl)-6-methyl-3-[3-(oxolan-2-yl)propoxy]pyridine
CID 79169209
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158931
[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162888
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
3-ethoxy-2-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 65161228
2-[[2-(bromomethyl)-6-fluorophenoxy]methyl]oxane
CID 112614015

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane?
The IUPAC name of 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane (CID 112614116) is 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane.
What is the SMILES notation for 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane?
The canonical SMILES for 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane is Cc1cccc(CBr)c1OCCCC1CCCO1.
What is the InChIKey of 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane?
The InChIKey is USBZNMFTKLCTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-12-5-2-6-13(11-16)15(12)18-10-4-8-14-7-3-9-17-14/h2,5-6,14H,3-4,7-11H2,1H3.
What are the key properties of 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane?
2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane has a molecular weight of 313.23 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(bromomethyl)-6-methylphenoxy]propyl]oxolane is sourced from PubChem (CID 112614116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).