4-[2-(bromomethyl)-4-methoxyphenoxy]oxane

C13H17BrO3 — CID 63937253

IUPAC4-[2-(bromomethyl)-4-methoxyphenoxy]oxane
SMILESCOc1ccc(OC2CCOCC2)c(CBr)c1
InChIInChI=1S/C13H17BrO3/c1-15-12-2-3-13(10(8-12)9-14)17-11-4-6-16-7-5-11/h2-3,8,11H,4-7,9H2,1H3
InChIKeyNNXBQONLUQBUSI-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.15
Rot. Bonds4

About 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane

4-[2-(bromomethyl)-4-methoxyphenoxy]oxane (PubChem CID 63937253) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-methoxyphenoxy]oxane
PubChem CID63937253
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name4-[2-(bromomethyl)-4-methoxyphenoxy]oxane
SMILESCOc1ccc(OC2CCOCC2)c(CBr)c1
InChIInChI=1S/C13H17BrO3/c1-15-12-2-3-13(10(8-12)9-14)17-11-4-6-16-7-5-11/h2-3,8,11H,4-7,9H2,1H3
InChIKeyNNXBQONLUQBUSI-UHFFFAOYSA-N
XLogP3.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-methoxy-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63936014
1-[5-methoxy-2-(oxolan-3-yloxy)phenyl]butan-2-amine
CID 63563631
1-[4-methoxy-2-(oxan-4-yloxy)phenyl]ethanone
CID 82001609
1-[5-methoxy-2-(4-methylcyclohexyl)oxyphenyl]-N-methylmethanamine
CID 64748456
1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-4-methoxybenzene
CID 64747945
N-[(2-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopropanamine
CID 43276489
1-[5-methoxy-2-(oxan-4-yloxy)phenyl]piperazine
CID 104707166
N'-hydroxy-4-methoxy-2-(oxan-4-yloxy)benzenecarboximidamide
CID 81303944
[5-methyl-2-(oxan-4-yloxy)phenyl]methanamine
CID 63936820
4-methoxy-2-(oxan-4-yloxy)benzenecarboximidamide
CID 81302635
9-[2-(chloromethyl)-4-methoxyphenoxy]-6-oxaspiro[4.5]decane
CID 79899956
4-[(2-bromo-4-methoxyphenoxy)methyl]oxane
CID 104704638

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane?
The IUPAC name of 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane (CID 63937253) is 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane?
The canonical SMILES for 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane is COc1ccc(OC2CCOCC2)c(CBr)c1.
What is the InChIKey of 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane?
The InChIKey is NNXBQONLUQBUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-15-12-2-3-13(10(8-12)9-14)17-11-4-6-16-7-5-11/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane?
4-[2-(bromomethyl)-4-methoxyphenoxy]oxane has a molecular weight of 301.18 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-methoxyphenoxy]oxane is sourced from PubChem (CID 63937253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).