5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran

C19H21BrO — CID 63443045

IUPAC5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(Br)c2ccc3c(c2)CC(C)O3)cc1C
InChIInChI=1S/C19H21BrO/c1-12-4-5-15(8-13(12)2)10-18(20)16-6-7-19-17(11-16)9-14(3)21-19/h4-8,11,14,18H,9-10H2,1-3H3
InChIKeyKJCOJPICQXJQEA-UHFFFAOYSA-N
MW345.28 g/mol
LogP5.31
Rot. Bonds3

About 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran

5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 63443045) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID63443045
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCc1ccc(CC(Br)c2ccc3c(c2)CC(C)O3)cc1C
InChIInChI=1S/C19H21BrO/c1-12-4-5-15(8-13(12)2)10-18(20)16-6-7-19-17(11-16)9-14(3)21-19/h4-8,11,14,18H,9-10H2,1-3H3
InChIKeyKJCOJPICQXJQEA-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.31
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

5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63442471
5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63443124
5-(1-bromodecyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 65428516
(5-bromo-2-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 65308282
5-[bromo-(2-methylcyclopropyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61096385
5-[chloro-(5-chloro-2-methylphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 82890400
(3-methoxy-4-methylphenyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43297193
5-(1-bromo-2-methylpentyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 55199936
4-[2-bromo-2-(4-chlorophenyl)ethyl]-1,2-dimethylbenzene
CID 63437552
4-[2-bromo-2-(3,4-diethylphenyl)ethyl]-1,2-dimethylbenzene
CID 115483070
(1R)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 82758743
4-[2-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63439211

Frequently Asked Questions

What is the IUPAC name of 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 63443045) is 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran is Cc1ccc(CC(Br)c2ccc3c(c2)CC(C)O3)cc1C.
What is the InChIKey of 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is KJCOJPICQXJQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-12-4-5-15(8-13(12)2)10-18(20)16-6-7-19-17(11-16)9-14(3)21-19/h4-8,11,14,18H,9-10H2,1-3H3.
What are the key properties of 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 345.28 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63443045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).