3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane

C16H21BrO — CID 104510696

IUPAC3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane
SMILESCc1cccc(CC2(CBr)CCOC2C2CC2)c1
InChIInChI=1S/C16H21BrO/c1-12-3-2-4-13(9-12)10-16(11-17)7-8-18-15(16)14-5-6-14/h2-4,9,14-15H,5-8,10-11H2,1H3
InChIKeyOASDQBAHBJAARV-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.12
Rot. Bonds4

About 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane

3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane (PubChem CID 104510696) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane
PubChem CID104510696
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane
SMILESCc1cccc(CC2(CBr)CCOC2C2CC2)c1
InChIInChI=1S/C16H21BrO/c1-12-3-2-4-13(9-12)10-16(11-17)7-8-18-15(16)14-5-6-14/h2-4,9,14-15H,5-8,10-11H2,1H3
InChIKeyOASDQBAHBJAARV-UHFFFAOYSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-bromophenyl)methyl]-2-cyclopropyloxolan-3-yl]methanamine
CID 113420831
3-(bromomethyl)-2-cyclopropyl-3-[(2,3-dichlorophenyl)methyl]oxolane
CID 107310849
3-(bromomethyl)-2-cyclopropyl-3-(thiophen-2-ylmethyl)oxolane
CID 104510783
[2-cyclopropyl-3-[(3-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 104509409
3-[[2-cyclopropyl-3-(methylaminomethyl)oxolan-3-yl]methyl]phenol
CID 104509630
3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane
CID 104510563
3-[(4-bromo-2-chlorophenyl)methyl]-3-(bromomethyl)-2-cyclopropyloxolane
CID 113471676
3-(bromomethyl)-2-cyclopropyl-3-(2-phenoxyethyl)oxolane
CID 104510672
4-[[3-(bromomethyl)-2-cyclopropyloxolan-3-yl]methyl]-1-methyltriazole
CID 107058291
3-(bromomethyl)-3-(cyclopentylmethyl)-2-cyclopropyloxolane
CID 104510698
3-(bromomethyl)-2-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]oxolane
CID 104510710
[2-cyclopropyl-3-[(4-fluorophenyl)methyl]oxolan-3-yl]methanol
CID 104510415

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane?
The IUPAC name of 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane (CID 104510696) is 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane.
What is the SMILES notation for 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane?
The canonical SMILES for 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane is Cc1cccc(CC2(CBr)CCOC2C2CC2)c1.
What is the InChIKey of 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane?
The InChIKey is OASDQBAHBJAARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-12-3-2-4-13(9-12)10-16(11-17)7-8-18-15(16)14-5-6-14/h2-4,9,14-15H,5-8,10-11H2,1H3.
What are the key properties of 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane?
3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane has a molecular weight of 309.25 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-cyclopropyl-3-[(3-methylphenyl)methyl]oxolane is sourced from PubChem (CID 104510696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).