6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine

C12H15ClO2 — CID 116926663

IUPAC6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(cc1CCCCl)OCCO2
InChIInChI=1S/C12H15ClO2/c1-9-7-11-12(15-6-5-14-11)8-10(9)3-2-4-13/h7-8H,2-6H2,1H3
InChIKeyQMTKQZCFYHMQGJ-UHFFFAOYSA-N
MW226.70 g/mol
LogP2.94
Rot. Bonds3

About 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine

6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (PubChem CID 116926663) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
PubChem CID116926663
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc2c(cc1CCCCl)OCCO2
InChIInChI=1S/C12H15ClO2/c1-9-7-11-12(15-6-5-14-11)8-10(9)3-2-4-13/h7-8H,2-6H2,1H3
InChIKeyQMTKQZCFYHMQGJ-UHFFFAOYSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 52.94
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

6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
N-ethyl-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115259606
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
3-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]propan-1-ol
CID 115217179
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115262413
N-methyl-N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-2-amine
CID 117044190
2-methyl-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 116924968
N-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]cyclopropanamine
CID 82475603
2-[methyl-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]acetonitrile
CID 115131389
5-butyl-6-methyl-2,3-dihydro-1-benzofuran;ethane
CID 159893574
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine (CID 116926663) is 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is Cc1cc2c(cc1CCCCl)OCCO2.
What is the InChIKey of 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QMTKQZCFYHMQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-9-7-11-12(15-6-5-14-11)8-10(9)3-2-4-13/h7-8H,2-6H2,1H3.
What are the key properties of 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine?
6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine has a molecular weight of 226.70 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 116926663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).