1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine

C14H21NO3S — CID 64656413

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine
SMILESCNC(CS(=O)C(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3S/c1-10(2)19(16)9-12(15-3)11-4-5-13-14(8-11)18-7-6-17-13/h4-5,8,10,12,15H,6-7,9H2,1-3H3
InChIKeyUPJQMBUBYGHOLF-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.88
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine (PubChem CID 64656413) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine
PubChem CID64656413
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine
SMILESCNC(CS(=O)C(C)C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3S/c1-10(2)19(16)9-12(15-3)11-4-5-13-14(8-11)18-7-6-17-13/h4-5,8,10,12,15H,6-7,9H2,1-3H3
InChIKeyUPJQMBUBYGHOLF-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
2-butylsulfinyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 64653710
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpent-4-en-1-amine
CID 104987213
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-N-methylpropan-1-amine
CID 55115956
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethyl]sulfanylbutan-2-ol
CID 107772503
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5,5,5-trifluoro-N-methylpentan-1-amine
CID 105023810

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine (CID 64656413) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine is CNC(CS(=O)C(C)C)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine?
The InChIKey is UPJQMBUBYGHOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10(2)19(16)9-12(15-3)11-4-5-13-14(8-11)18-7-6-17-13/h4-5,8,10,12,15H,6-7,9H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine has a molecular weight of 283.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-propan-2-ylsulfinylethanamine is sourced from PubChem (CID 64656413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).