1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine

C13H19NO4S — CID 114984068

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H19NO4S/c1-14-11(6-9-19(2,15)16)10-4-3-5-12-13(10)18-8-7-17-12/h3-5,11,14H,6-9H2,1-2H3
InChIKeySVWOLIHNCYQPPT-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.15
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine (PubChem CID 114984068) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine
PubChem CID114984068
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)c1cccc2c1OCCO2
InChIInChI=1S/C13H19NO4S/c1-14-11(6-9-19(2,15)16)10-4-3-5-12-13(10)18-8-7-17-12/h3-5,11,14H,6-9H2,1-2H3
InChIKeySVWOLIHNCYQPPT-UHFFFAOYSA-N
XLogP1.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-fluoro-3-methylphenyl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 115848387
2-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
CID 62503751
2-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
CID 105134447
1-(2,3-dihydro-1,4-benzodioxin-5-yl)pentylhydrazine
CID 105293760
(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
CID 97177429
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,2-dimethylpentan-1-amine
CID 107894239
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylsulfonylbutan-1-one
CID 105084270
2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
CID 83684567
1-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylmethanamine
CID 105099430
N-methyl-1-(2-methylphenyl)-4-methylsulfonylbutan-1-amine
CID 63192498
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-hydroxypropanoate
CID 97168065
1-(2-tert-butylphenyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115821094

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine (CID 114984068) is 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine is CNC(CCS(C)(=O)=O)c1cccc2c1OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
The InChIKey is SVWOLIHNCYQPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-14-11(6-9-19(2,15)16)10-4-3-5-12-13(10)18-8-7-17-12/h3-5,11,14H,6-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine has a molecular weight of 285.37 g/mol, XLogP of 1.15, 5 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-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 114984068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).