2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran

C15H21BrO — CID 66393523

IUPAC2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCCC(C)(CBr)CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C15H21BrO/c1-4-15(3,10-16)9-13-8-12-7-11(2)5-6-14(12)17-13/h5-7,13H,4,8-10H2,1-3H3
InChIKeyDFZPNVYKKONWBG-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.50
Rot. Bonds4

About 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran

2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran (PubChem CID 66393523) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran
PubChem CID66393523
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran
SMILESCCC(C)(CBr)CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C15H21BrO/c1-4-15(3,10-16)9-13-8-12-7-11(2)5-6-14(12)17-13/h5-7,13H,4,8-10H2,1-3H3
InChIKeyDFZPNVYKKONWBG-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran (CID 66393523) is 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran is CCC(C)(CBr)CC1Cc2cc(C)ccc2O1.
What is the InChIKey of 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is DFZPNVYKKONWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-4-15(3,10-16)9-13-8-12-7-11(2)5-6-14(12)17-13/h5-7,13H,4,8-10H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran?
2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 297.24 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-methylbutyl]-5-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66393523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).