3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane

C13H16BrClO2 — CID 63015273

IUPAC3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
SMILESCOc1ccc(Br)cc1C(Cl)C1CCCOC1
InChIInChI=1S/C13H16BrClO2/c1-16-12-5-4-10(14)7-11(12)13(15)9-3-2-6-17-8-9/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyLAANJQATNGOCPA-UHFFFAOYSA-N
MW319.63 g/mol
LogP4.16
Rot. Bonds3

About 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane

3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane (PubChem CID 63015273) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane.

Molecular Properties

Compound Name3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
PubChem CID63015273
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane
SMILESCOc1ccc(Br)cc1C(Cl)C1CCCOC1
InChIInChI=1S/C13H16BrClO2/c1-16-12-5-4-10(14)7-11(12)13(15)9-3-2-6-17-8-9/h4-5,7,9,13H,2-3,6,8H2,1H3
InChIKeyLAANJQATNGOCPA-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]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

3-[chloro-(2,4-dimethoxyphenyl)methyl]oxane
CID 55149395
3-[(2-bromo-4-methoxyphenyl)-chloromethyl]oxane
CID 63014030
3-[chloro-(2-fluoro-4,5-dimethoxyphenyl)methyl]oxane
CID 63014038
N-[(5-bromo-2-methoxyphenyl)methyl]oxan-3-amine
CID 63360472
(5-bromo-2-methylphenyl)-(oxan-3-yl)methanol
CID 107139423
4-bromo-2-(1-chloro-2-cyclobutylethyl)-1-methoxybenzene
CID 103165554
N-[2-(5-bromo-2-methoxyphenyl)-1-(oxan-3-yl)ethyl]propan-1-amine
CID 65333922
4-bromo-2-(2-chloro-1-cyclopropylethyl)-1-methoxybenzene
CID 82094246
4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]oxane
CID 62907272
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]tricyclo[3.2.1.02,4]octane
CID 114097119
3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]oxolane
CID 61278720
(2-methoxyphenyl)-(oxan-3-yl)methanamine
CID 65331854

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane?
The IUPAC name of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane (CID 63015273) is 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane.
What is the SMILES notation for 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane?
The canonical SMILES for 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane is COc1ccc(Br)cc1C(Cl)C1CCCOC1.
What is the InChIKey of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane?
The InChIKey is LAANJQATNGOCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c1-16-12-5-4-10(14)7-11(12)13(15)9-3-2-6-17-8-9/h4-5,7,9,13H,2-3,6,8H2,1H3.
What are the key properties of 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane?
3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane has a molecular weight of 319.63 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methoxyphenyl)-chloromethyl]oxane is sourced from PubChem (CID 63015273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).