5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

C17H17ClO2 — CID 63544403

IUPAC5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccccc1CC(Cl)c1cccc2c1OCCO2
InChIInChI=1S/C17H17ClO2/c1-12-5-2-3-6-13(12)11-15(18)14-7-4-8-16-17(14)20-10-9-19-16/h2-8,15H,9-11H2,1H3
InChIKeyFKDUBRDHDYZEOC-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.29
Rot. Bonds3

About 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine

5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 63544403) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID63544403
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccccc1CC(Cl)c1cccc2c1OCCO2
InChIInChI=1S/C17H17ClO2/c1-12-5-2-3-6-13(12)11-15(18)14-7-4-8-16-17(14)20-10-9-19-16/h2-8,15H,9-11H2,1H3
InChIKeyFKDUBRDHDYZEOC-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.29
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

5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63018528
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377270
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(4-methylphenyl)ethanol
CID 63016038
1-(2,3-dihydro-1-benzofuran-7-yl)-2-(2-methylphenyl)ethanamine
CID 114745152
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105099624
2-[1-chloro-2-(2-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63433987
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221
2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanamine
CID 102866888
1-(2-chloro-2-phenylethyl)-2-methylbenzene
CID 13075090
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylpyridin-3-amine
CID 65485503

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine (CID 63544403) is 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccccc1CC(Cl)c1cccc2c1OCCO2.
What is the InChIKey of 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FKDUBRDHDYZEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-12-5-2-3-6-13(12)11-15(18)14-7-4-8-16-17(14)20-10-9-19-16/h2-8,15H,9-11H2,1H3.
What are the key properties of 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine?
5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 288.77 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-(2-methylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 63544403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).