5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran

C13H17BrO — CID 63443124

IUPAC5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCCC(Br)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C13H17BrO/c1-3-4-12(14)10-5-6-13-11(8-10)7-9(2)15-13/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyRMZXZXVVLNNQRU-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.25
Rot. Bonds3

About 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran

5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 63443124) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID63443124
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCCC(Br)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C13H17BrO/c1-3-4-12(14)10-5-6-13-11(8-10)7-9(2)15-13/h5-6,8-9,12H,3-4,7H2,1-2H3
InChIKeyRMZXZXVVLNNQRU-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1-bromodecyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 65428516
5-(1-bromo-2-methylpentyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 55199936
2-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentan-1-ol
CID 61082441
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)pentan-1-amine
CID 43297168
5-(1-chloroheptyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 114753527
5-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63443045
5-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 63442471
(1R)-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 82758743
(1R)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-amine
CID 42129700
5-[bromo-(2-methylcyclopropyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61096385
5-(1-chloro-2-ethylhexyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 63436804
2-ethyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)hexan-1-amine
CID 43297172

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran (CID 63443124) is 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran is CCCC(Br)c1ccc2c(c1)CC(C)O2.
What is the InChIKey of 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is RMZXZXVVLNNQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-3-4-12(14)10-5-6-13-11(8-10)7-9(2)15-13/h5-6,8-9,12H,3-4,7H2,1-2H3.
What are the key properties of 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran?
5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 269.18 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromobutyl)-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 63443124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).