4-[[2-(bromomethyl)phenoxy]methyl]oxane

C13H17BrO2 — CID 62387338

IUPAC4-[[2-(bromomethyl)phenoxy]methyl]oxane
SMILESBrCc1ccccc1OCC1CCOCC1
InChIInChI=1S/C13H17BrO2/c14-9-12-3-1-2-4-13(12)16-10-11-5-7-15-8-6-11/h1-4,11H,5-10H2
InChIKeyOBKSSHRWXULBTQ-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.39
Rot. Bonds4

About 4-[[2-(bromomethyl)phenoxy]methyl]oxane

4-[[2-(bromomethyl)phenoxy]methyl]oxane (PubChem CID 62387338) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)phenoxy]methyl]oxane.

Molecular Properties

Compound Name4-[[2-(bromomethyl)phenoxy]methyl]oxane
PubChem CID62387338
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name4-[[2-(bromomethyl)phenoxy]methyl]oxane
SMILESBrCc1ccccc1OCC1CCOCC1
InChIInChI=1S/C13H17BrO2/c14-9-12-3-1-2-4-13(12)16-10-11-5-7-15-8-6-11/h1-4,11H,5-10H2
InChIKeyOBKSSHRWXULBTQ-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.39
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

1-(bromomethyl)-2-(cyclopentylmethoxy)benzene
CID 61343019
1-(bromomethyl)-2-(cyclobutylmethoxy)benzene
CID 58083522
[2-[2-(oxan-4-ylmethoxy)ethoxy]phenyl]methanamine
CID 62383531
1-[3-ethoxy-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 62385729
(1S)-1-[2-(oxan-4-ylmethoxy)phenyl]propan-1-amine
CID 78932889
1-[2-(oxan-4-ylmethoxy)phenyl]propan-1-ol
CID 62386971
1-[(4,4-difluorocyclohexyl)methoxy]-2-ethylbenzene
CID 166839557
[2-(cyclobutylmethoxy)phenyl]methanol
CID 58083532
2-(oxan-4-ylmethoxy)benzenecarboximidamide
CID 62381525
3-[(2-fluorophenoxy)methyl]oxolane
CID 60773526
1-[5-methyl-2-(oxan-4-ylmethoxy)phenyl]propan-2-amine
CID 63325810
N-[[3-methoxy-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 62386016

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)phenoxy]methyl]oxane?
The IUPAC name of 4-[[2-(bromomethyl)phenoxy]methyl]oxane (CID 62387338) is 4-[[2-(bromomethyl)phenoxy]methyl]oxane.
What is the SMILES notation for 4-[[2-(bromomethyl)phenoxy]methyl]oxane?
The canonical SMILES for 4-[[2-(bromomethyl)phenoxy]methyl]oxane is BrCc1ccccc1OCC1CCOCC1.
What is the InChIKey of 4-[[2-(bromomethyl)phenoxy]methyl]oxane?
The InChIKey is OBKSSHRWXULBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c14-9-12-3-1-2-4-13(12)16-10-11-5-7-15-8-6-11/h1-4,11H,5-10H2.
What are the key properties of 4-[[2-(bromomethyl)phenoxy]methyl]oxane?
4-[[2-(bromomethyl)phenoxy]methyl]oxane has a molecular weight of 285.18 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)phenoxy]methyl]oxane is sourced from PubChem (CID 62387338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).