2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran

C13H17ClO — CID 66364657

IUPAC2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran
SMILESCCC(CCl)CC1Cc2ccccc2O1
InChIInChI=1S/C13H17ClO/c1-2-10(9-14)7-12-8-11-5-3-4-6-13(11)15-12/h3-6,10,12H,2,7-9H2,1H3
InChIKeyWMBKPJQBCGUKHN-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.65
Rot. Bonds4

About 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran

2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran (PubChem CID 66364657) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran
PubChem CID66364657
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran
SMILESCCC(CCl)CC1Cc2ccccc2O1
InChIInChI=1S/C13H17ClO/c1-2-10(9-14)7-12-8-11-5-3-4-6-13(11)15-12/h3-6,10,12H,2,7-9H2,1H3
InChIKeyWMBKPJQBCGUKHN-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.65
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-(3-chloro-2-methylpentyl)-2,3-dihydro-1-benzofuran
CID 66363434
2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzofuran
CID 66365047
2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]-2,3-dihydro-1-benzofuran
CID 66365246
2-(2-chloroethyl)-2,3-dihydro-1-benzofuran
CID 141218488
3-(2,3-dihydro-1-benzofuran-2-yl)-2-methylpropan-1-amine
CID 66363440
2-[3-chloro-2-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
CID 79435863
1-(2,3-dihydro-1-benzofuran-2-yl)-N,2-dimethylpentan-3-amine
CID 66363030
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
2-(4-chlorobutyl)-2,3-dihydro-1-benzofuran
CID 66363280

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran?
The IUPAC name of 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran (CID 66364657) is 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran?
The canonical SMILES for 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran is CCC(CCl)CC1Cc2ccccc2O1.
What is the InChIKey of 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran?
The InChIKey is WMBKPJQBCGUKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-2-10(9-14)7-12-8-11-5-3-4-6-13(11)15-12/h3-6,10,12H,2,7-9H2,1H3.
What are the key properties of 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran?
2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran has a molecular weight of 224.73 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)butyl]-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 66364657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).