3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran

C18H19BrO2 — CID 79219231

IUPAC3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(CBr)cc(C)c1OCC1COc2ccccc21
InChIInChI=1S/C18H19BrO2/c1-12-7-14(9-19)8-13(2)18(12)21-11-15-10-20-17-6-4-3-5-16(15)17/h3-8,15H,9-11H2,1-2H3
InChIKeyKYJHAJVEBOGUIM-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.75
Rot. Bonds4

About 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran

3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran (PubChem CID 79219231) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran
PubChem CID79219231
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran
SMILESCc1cc(CBr)cc(C)c1OCC1COc2ccccc21
InChIInChI=1S/C18H19BrO2/c1-12-7-14(9-19)8-13(2)18(12)21-11-15-10-20-17-6-4-3-5-16(15)17/h3-8,15H,9-11H2,1-2H3
InChIKeyKYJHAJVEBOGUIM-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.75
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-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 81005013
1-[2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-methylphenyl]-N-methylmethanamine
CID 115952258
[3-bromo-4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]methanamine
CID 79226329
3-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-4-methoxyaniline
CID 79226564
2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-5-methylbenzoic acid
CID 79218339
1-[3-bromo-2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 79218484
O-(2,3-dihydro-1-benzofuran-3-ylmethyl)hydroxylamine
CID 79426928
[4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]methanamine
CID 79227118
1-[5-bromo-2-(2,3-dihydro-1-benzofuran-3-ylmethoxy)phenyl]ethanamine
CID 79218487
4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768779
[3-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-6-methyl-2-pyridinyl]methanol
CID 79229392
2-[4-(2,3-dihydro-1-benzofuran-3-ylmethoxy)-3-fluorophenyl]ethanamine
CID 107692566

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran (CID 79219231) is 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran is Cc1cc(CBr)cc(C)c1OCC1COc2ccccc21.
What is the InChIKey of 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran?
The InChIKey is KYJHAJVEBOGUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-12-7-14(9-19)8-13(2)18(12)21-11-15-10-20-17-6-4-3-5-16(15)17/h3-8,15H,9-11H2,1-2H3.
What are the key properties of 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran?
3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran has a molecular weight of 347.25 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79219231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).