2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran

C19H21BrO — CID 66363879

IUPAC2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(CBr)CC2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H21BrO/c1-14-6-8-15(9-7-14)10-16(13-20)11-18-12-17-4-2-3-5-19(17)21-18/h2-9,16,18H,10-13H2,1H3
InChIKeyNEGNFPNXHUUZOV-UHFFFAOYSA-N
MW345.28 g/mol
LogP4.94
Rot. Bonds5

About 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran

2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran (PubChem CID 66363879) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
PubChem CID66363879
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(CBr)CC2Cc3ccccc3O2)cc1
InChIInChI=1S/C19H21BrO/c1-14-6-8-15(9-7-14)10-16(13-20)11-18-12-17-4-2-3-5-19(17)21-18/h2-9,16,18H,10-13H2,1H3
InChIKeyNEGNFPNXHUUZOV-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 54.94
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

2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzofuran
CID 66365047
2-[3-chloro-2-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
CID 79435863
2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran
CID 66364657
3-(2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 66363440
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
CID 66041474
2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran
CID 66365246
2-(methylsulfanylmethyl)-2,3-dihydro-1-benzofuran
CID 12872573
4-(2,3-dihydro-1-benzofuran-2-yl)-3-methylbutan-2-ol
CID 66363239
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 66365394
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl-ethylazanium
CID 7071467
2-[(E)-but-2-enyl]-2,3-dihydro-1-benzofuran
CID 102067628

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran (CID 66363879) is 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran is Cc1ccc(CC(CBr)CC2Cc3ccccc3O2)cc1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
The InChIKey is NEGNFPNXHUUZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-14-6-8-15(9-7-14)10-16(13-20)11-18-12-17-4-2-3-5-19(17)21-18/h2-9,16,18H,10-13H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran?
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran has a molecular weight of 345.28 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66363879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).