N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

C12H17NO4S — CID 117431248

IUPACN-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESCNCCc1ccc2c(c1S(C)(=O)=O)OCCO2
InChIInChI=1S/C12H17NO4S/c1-13-6-5-9-3-4-10-11(17-8-7-16-10)12(9)18(2,14)15/h3-4,13H,5-8H2,1-2H3
InChIKeyJHBBNRZDUBBEEI-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.62
Rot. Bonds4

About N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine

N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (PubChem CID 117431248) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
PubChem CID117431248
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC NameN-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
SMILESCNCCc1ccc2c(c1S(C)(=O)=O)OCCO2
InChIInChI=1S/C12H17NO4S/c1-13-6-5-9-3-4-10-11(17-8-7-16-10)12(9)18(2,14)15/h3-4,13H,5-8H2,1-2H3
InChIKeyJHBBNRZDUBBEEI-UHFFFAOYSA-N
XLogP0.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503
(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117359951
1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
CID 117431271
N-methyl-1-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 84664778
1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117396524
1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117497687
3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 117459764
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117463473
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
CID 117461082
2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-N-methylethanamine
CID 117407280
[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonyl chloride
CID 117472649

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The IUPAC name of N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine (CID 117431248) is N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The canonical SMILES for N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is CNCCc1ccc2c(c1S(C)(=O)=O)OCCO2.
What is the InChIKey of N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
The InChIKey is JHBBNRZDUBBEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-13-6-5-9-3-4-10-11(17-8-7-16-10)12(9)18(2,14)15/h3-4,13H,5-8H2,1-2H3.
What are the key properties of N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine?
N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine has a molecular weight of 271.34 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine is sourced from PubChem (CID 117431248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).