2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane

C15H21BrO2 — CID 63953795

IUPAC2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
SMILESCOc1ccc(C(Br)CCC2CCCCO2)cc1
InChIInChI=1S/C15H21BrO2/c1-17-13-7-5-12(6-8-13)15(16)10-9-14-4-2-3-11-18-14/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyQXWJLRMYQUVFEU-UHFFFAOYSA-N
MW313.23 g/mol
LogP4.48
Rot. Bonds5

About 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane

2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane (PubChem CID 63953795) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
PubChem CID63953795
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Name2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
SMILESCOc1ccc(C(Br)CCC2CCCCO2)cc1
InChIInChI=1S/C15H21BrO2/c1-17-13-7-5-12(6-8-13)15(16)10-9-14-4-2-3-11-18-14/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyQXWJLRMYQUVFEU-UHFFFAOYSA-N
XLogP4.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-bromo-3-(4-methoxyphenyl)propyl]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

2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxane
CID 63952188
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
CID 63951386
1-(4-methoxyphenyl)-3-(oxolan-2-yl)propan-1-ol
CID 65160366
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
2-[3-chloro-3-(6-methoxynaphthalen-2-yl)propyl]oxolane
CID 65157833
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-amine
CID 105013577
1-(3,5-dimethoxyphenyl)-3-(oxan-2-yl)propan-1-ol
CID 115821691
1-(4-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65167486

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane?
The IUPAC name of 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane (CID 63953795) is 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane.
What is the SMILES notation for 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane?
The canonical SMILES for 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane is COc1ccc(C(Br)CCC2CCCCO2)cc1.
What is the InChIKey of 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane?
The InChIKey is QXWJLRMYQUVFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-17-13-7-5-12(6-8-13)15(16)10-9-14-4-2-3-11-18-14/h5-8,14-15H,2-4,9-11H2,1H3.
What are the key properties of 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane?
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane has a molecular weight of 313.23 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane is sourced from PubChem (CID 63953795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).