3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran

C15H19BrO2 — CID 114536040

IUPAC3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran
SMILESCC1OCCC1(CBr)CC1COc2ccccc21
InChIInChI=1S/C15H19BrO2/c1-11-15(10-16,6-7-17-11)8-12-9-18-14-5-3-2-4-13(12)14/h2-5,11-12H,6-10H2,1H3
InChIKeyYHTNCZHAHUKXBK-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.74
Rot. Bonds3

About 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran

3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran (PubChem CID 114536040) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran
PubChem CID114536040
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran
SMILESCC1OCCC1(CBr)CC1COc2ccccc21
InChIInChI=1S/C15H19BrO2/c1-11-15(10-16,6-7-17-11)8-12-9-18-14-5-3-2-4-13(12)14/h2-5,11-12H,6-10H2,1H3
InChIKeyYHTNCZHAHUKXBK-UHFFFAOYSA-N
XLogP3.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.74
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

1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclopropan-1-amine
CID 79220094
4-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-4-amine
CID 79219418
[4-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxan-4-yl]methanamine
CID 79229754
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclooctan-1-amine
CID 80604001
3-(bromomethyl)-3-ethyl-2-methyloxolane
CID 114535961
3-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxolan-3-amine
CID 79220520
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-4-methylcyclohexane-1-carbonitrile
CID 79218364
1-[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)cyclopentyl]-N-methylmethanamine
CID 79229912
[3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methyloxolan-3-yl]methanol
CID 114535590
N-[[3-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 79219918
N-[[3-(2,3-dihydro-1-benzofuran-3-ylmethyl)oxolan-3-yl]methyl]propan-1-amine
CID 79229598
3-benzyl-2,3-dihydro-1-benzofuran
CID 11356275

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran (CID 114536040) is 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran is CC1OCCC1(CBr)CC1COc2ccccc21.
What is the InChIKey of 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is YHTNCZHAHUKXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-11-15(10-16,6-7-17-11)8-12-9-18-14-5-3-2-4-13(12)14/h2-5,11-12H,6-10H2,1H3.
What are the key properties of 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran?
3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 311.22 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)-2-methyloxolan-3-yl]methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 114536040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).