3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane

C16H21BrO2 — CID 66343418

IUPAC3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane
SMILESCOc1cccc(COC2CC(Br)C23CCCC3)c1
InChIInChI=1S/C16H21BrO2/c1-18-13-6-4-5-12(9-13)11-19-15-10-14(17)16(15)7-2-3-8-16/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3
InChIKeyAERZVOIECQFEJD-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.31
Rot. Bonds4

About 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane

3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane (PubChem CID 66343418) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane
PubChem CID66343418
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane
SMILESCOc1cccc(COC2CC(Br)C23CCCC3)c1
InChIInChI=1S/C16H21BrO2/c1-18-13-6-4-5-12(9-13)11-19-15-10-14(17)16(15)7-2-3-8-16/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3
InChIKeyAERZVOIECQFEJD-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.31
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

3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
CID 66345253
3-bromo-1-[(4-chlorophenyl)methoxy]spiro[3.6]decane
CID 66343727
3-ethoxy-N-[(3-methoxyphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294565
2-methoxy-3-[(3-methoxyphenyl)methoxy]cyclobutan-1-amine
CID 113439770
3-bromo-4-[(3-methoxyphenyl)methoxy]thiolane 1,1-dioxide
CID 114772397
3-[(3-bromophenyl)methoxy]-N-methylspiro[3.6]decan-1-amine
CID 82807158
1-methoxy-3-[[(1R)-2-propan-2-ylcyclopentyl]oxymethyl]benzene
CID 59459056
3-chloro-1-[(4-methoxyphenyl)methoxy]spiro[3.5]nonane
CID 66344469
3-bromo-1-[(2-fluorophenyl)methoxy]spiro[3.6]decane
CID 66345184
3-[(4-methoxyphenyl)methoxy]-N-methylspiro[3.4]octan-1-amine
CID 66359025
[2-[(3-methoxyphenyl)methoxy]cyclopentyl]methanamine
CID 43428902
3-chloro-1-[3-(methoxymethyl)phenoxy]spiro[3.6]decane
CID 66345392

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane?
The IUPAC name of 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane (CID 66343418) is 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane is COc1cccc(COC2CC(Br)C23CCCC3)c1.
What is the InChIKey of 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane?
The InChIKey is AERZVOIECQFEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-18-13-6-4-5-12(9-13)11-19-15-10-14(17)16(15)7-2-3-8-16/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3.
What are the key properties of 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane?
3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane has a molecular weight of 325.25 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane is sourced from PubChem (CID 66343418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).