5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane

C17H25BrO2 — CID 116525234

IUPAC5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane
SMILESCOc1cccc(CC(CBr)CC2CCC(C)(C)O2)c1
InChIInChI=1S/C17H25BrO2/c1-17(2)8-7-16(20-17)11-14(12-18)9-13-5-4-6-15(10-13)19-3/h4-6,10,14,16H,7-9,11-12H2,1-3H3
InChIKeyNBQMWXAFKMRPRH-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.60
Rot. Bonds6

About 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane

5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane (PubChem CID 116525234) has the molecular formula C17H25BrO2 and a molecular weight of 341.29 g/mol. Its IUPAC name is 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane
PubChem CID116525234
Molecular FormulaC17H25BrO2
Molecular Weight341.29 g/mol
Exact Mass340.10
IUPAC Name5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane
SMILESCOc1cccc(CC(CBr)CC2CCC(C)(C)O2)c1
InChIInChI=1S/C17H25BrO2/c1-17(2)8-7-16(20-17)11-14(12-18)9-13-5-4-6-15(10-13)19-3/h4-6,10,14,16H,7-9,11-12H2,1-3H3
InChIKeyNBQMWXAFKMRPRH-UHFFFAOYSA-N
XLogP4.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.60
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

5-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-2,2-dimethyloxolane
CID 116525232
2-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-5-chlorothiophene
CID 66043340
1-[2-(bromomethyl)-5,5-dimethylhexyl]-3-methoxybenzene
CID 66041331
N-ethyl-2-[(3-methoxyphenyl)methyl]-3-(5-methyloxolan-2-yl)propan-1-amine
CID 103138315
1-[2-(bromomethyl)-4-methylhexyl]-3-methoxybenzene
CID 66043341
1-[2-(bromomethyl)-5-methoxypentyl]-3-methoxybenzene
CID 66041333
2-[(4-bromophenyl)methyl]-3-(5,5-dimethyloxolan-2-yl)propan-1-amine
CID 116523527
1-(4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanamine
CID 65391804
1-(1-methoxy-4-methylcyclohexyl)-2-(3-methoxyphenyl)ethanamine
CID 116766322
4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane
CID 66048148
1-[6-(bromomethyl)-2,2-dimethylmorpholin-4-yl]-2-(3-methoxyphenyl)ethanone
CID 114781425
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
CID 66043103

Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane (CID 116525234) is 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane is COc1cccc(CC(CBr)CC2CCC(C)(C)O2)c1.
What is the InChIKey of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane?
The InChIKey is NBQMWXAFKMRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO2/c1-17(2)8-7-16(20-17)11-14(12-18)9-13-5-4-6-15(10-13)19-3/h4-6,10,14,16H,7-9,11-12H2,1-3H3.
What are the key properties of 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane?
5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane has a molecular weight of 341.29 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)-3-(3-methoxyphenyl)propyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116525234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).