1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine

C13H19NO5S — CID 64675655

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine
SMILESCOCCCS(=O)(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO5S/c1-17-5-2-6-20(15,16)8-11(14)10-3-4-12-13(7-10)19-9-18-12/h3-4,7,11H,2,5-6,8-9,14H2,1H3
InChIKeyOZEUXVQUPFRHSO-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.87
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine

1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine (PubChem CID 64675655) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine
PubChem CID64675655
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine
SMILESCOCCCS(=O)(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO5S/c1-17-5-2-6-20(15,16)8-11(14)10-3-4-12-13(7-10)19-9-18-12/h3-4,7,11H,2,5-6,8-9,14H2,1H3
InChIKeyOZEUXVQUPFRHSO-UHFFFAOYSA-N
XLogP0.87
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylbutylsulfonyl)ethanamine
CID 107759719
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1-(1,3-benzodioxol-5-yl)-N'-ethyl-N'-propan-2-ylethane-1,2-diamine
CID 43265749
2-(3-methoxypropylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanamine
CID 64674463
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(1,3-benzodioxol-5-yl)-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758181
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198322
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine (CID 64675655) is 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine is COCCCS(=O)(=O)CC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine?
The InChIKey is OZEUXVQUPFRHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-17-5-2-6-20(15,16)8-11(14)10-3-4-12-13(7-10)19-9-18-12/h3-4,7,11H,2,5-6,8-9,14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine has a molecular weight of 301.36 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3-methoxypropylsulfonyl)ethanamine is sourced from PubChem (CID 64675655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).