1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine

C15H23NO4S — CID 107759719

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine
SMILESCCC(C)CS(=O)(=O)CC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-3-11(2)9-21(17,18)10-13(16)12-4-5-14-15(8-12)20-7-6-19-14/h4-5,8,11,13H,3,6-7,9-10,16H2,1-2H3
InChIKeyORAYODJRRQZFSN-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.92
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine (PubChem CID 107759719) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine
PubChem CID107759719
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine
SMILESCCC(C)CS(=O)(=O)CC(N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO4S/c1-3-11(2)9-21(17,18)10-13(16)12-4-5-14-15(8-12)20-7-6-19-14/h4-5,8,11,13H,3,6-7,9-10,16H2,1-2H3
InChIKeyORAYODJRRQZFSN-UHFFFAOYSA-N
XLogP1.92
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine (CID 107759719) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine is CCC(C)CS(=O)(=O)CC(N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine?
The InChIKey is ORAYODJRRQZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-11(2)9-21(17,18)10-13(16)12-4-5-14-15(8-12)20-7-6-19-14/h4-5,8,11,13H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine has a molecular weight of 313.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine is sourced from PubChem (CID 107759719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).