1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine

C15H23NO4S — CID 65351956

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1COc2ccccc2O1
InChIInChI=1S/C15H23NO4S/c1-3-16-12(7-6-10-21(2,17)18)15-11-19-13-8-4-5-9-14(13)20-15/h4-5,8-9,12,15-16H,3,6-7,10-11H2,1-2H3
InChIKeyIYAMKRBWRDOQIH-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.63
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 65351956) 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-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID65351956
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1COc2ccccc2O1
InChIInChI=1S/C15H23NO4S/c1-3-16-12(7-6-10-21(2,17)18)15-11-19-13-8-4-5-9-14(13)20-15/h4-5,8-9,12,15-16H,3,6-7,10-11H2,1-2H3
InChIKeyIYAMKRBWRDOQIH-UHFFFAOYSA-N
XLogP1.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 65410083
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 65351512
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-(1H-imidazol-2-yl)ethanamine
CID 43493380
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107049480
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79180105
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-3-methylbut-2-en-1-amine
CID 79180267
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(propan-2-ylamino)propan-1-ol
CID 71633036
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N,4,4-trimethylpentan-1-amine
CID 65352196
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine
CID 65352058
N-[(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methyl]ethanamine
CID 80532499

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 65351956) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNC(CCCS(C)(=O)=O)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is IYAMKRBWRDOQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-3-16-12(7-6-10-21(2,17)18)15-11-19-13-8-4-5-9-14(13)20-15/h4-5,8-9,12,15-16H,3,6-7,10-11H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 313.42 g/mol, XLogP of 1.63, 7 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-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 65351956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).