1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine

C14H21NO3S — CID 107759555

IUPAC1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
SMILESCC(C)C(C)S(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3S/c1-9(2)10(3)19(16)7-12(15)11-4-5-13-14(6-11)18-8-17-13/h4-6,9-10,12H,7-8,15H2,1-3H3
InChIKeyDSZDWBTVMWPQIL-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.21
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine (PubChem CID 107759555) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
PubChem CID107759555
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine
SMILESCC(C)C(C)S(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3S/c1-9(2)10(3)19(16)7-12(15)11-4-5-13-14(6-11)18-8-17-13/h4-6,9-10,12H,7-8,15H2,1-3H3
InChIKeyDSZDWBTVMWPQIL-UHFFFAOYSA-N
XLogP2.21
TPSA61.55 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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfinylethanamine
CID 64655817
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43184290
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
(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
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
1-(1,3-benzodioxol-5-yl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116945872

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine (CID 107759555) is 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine is CC(C)C(C)S(=O)CC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine?
The InChIKey is DSZDWBTVMWPQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)10(3)19(16)7-12(15)11-4-5-13-14(6-11)18-8-17-13/h4-6,9-10,12H,7-8,15H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine?
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine has a molecular weight of 283.39 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(3-methylbutan-2-ylsulfinyl)ethanamine is sourced from PubChem (CID 107759555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).