1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine

C13H19NO4S — CID 64674417

IUPAC1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
SMILESCNC(CS(=O)(=O)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4S/c1-9(2)19(15,16)7-11(14-3)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11,14H,7-8H2,1-3H3
InChIKeyQYSLMMBHYSOMEN-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.50
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine

1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine (PubChem CID 64674417) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
PubChem CID64674417
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine
SMILESCNC(CS(=O)(=O)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4S/c1-9(2)19(15,16)7-11(14-3)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11,14H,7-8H2,1-3H3
InChIKeyQYSLMMBHYSOMEN-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586
4-(1,3-benzodioxol-5-yl)-2-methyl-4-(methylamino)butanoic acid
CID 116953624
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1-(1,3-benzodioxol-5-yl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61064188
1-(1,3-benzodioxol-5-yl)-N-methyl-2-pentylsulfinylethanamine
CID 107758959
N-[1-(1,3-benzodioxol-5-yl)-2-fluoroethyl]propan-2-amine
CID 83823329
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propylsulfanylethanamine
CID 64615340
1-(1,3-benzodioxol-5-yl)-N,3,3-trimethylbutane-1,4-diamine
CID 116950084
3-(1,3-benzodioxol-5-yl)-N-methylpentan-2-amine
CID 171532357
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-fluoro-N-methylbutan-2-amine
CID 171532345

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine (CID 64674417) is 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine is CNC(CS(=O)(=O)C(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine?
The InChIKey is QYSLMMBHYSOMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(2)19(15,16)7-11(14-3)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11,14H,7-8H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine?
1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine has a molecular weight of 285.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-methyl-2-propan-2-ylsulfonylethanamine is sourced from PubChem (CID 64674417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).