1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine

C13H17NO4S — CID 117455503

IUPAC1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2cc3c(cc2S(C)(=O)=O)OCO3)CC1
InChIInChI=1S/C13H17NO4S/c1-8(14)13(3-4-13)9-5-10-11(18-7-17-10)6-12(9)19(2,15)16/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyAXWKOMQJLOBLFT-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.20
Rot. Bonds3

About 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine

1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine (PubChem CID 117455503) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
PubChem CID117455503
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
SMILESCC(N)C1(c2cc3c(cc2S(C)(=O)=O)OCO3)CC1
InChIInChI=1S/C13H17NO4S/c1-8(14)13(3-4-13)9-5-10-11(18-7-17-10)6-12(9)19(2,15)16/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyAXWKOMQJLOBLFT-UHFFFAOYSA-N
XLogP1.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117371392
1-[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]ethanamine
CID 117497116
1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
CID 117381299
2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol
CID 117401516
1-[1-(3-methyl-4-methylsulfonylphenyl)cyclopropyl]ethanamine
CID 117386799
1-[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropyl]ethanamine
CID 117463445
1-[1-(2,6-difluoro-3-methylsulfonylphenyl)cyclopropyl]ethanamine
CID 117440298
1-[1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117497114
1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117480231
1-[1-(7-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117319411
6-amino-1,3-benzodioxole-5-sulfonamide
CID 130018278
4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol
CID 117350352

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The IUPAC name of 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine (CID 117455503) is 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine is CC(N)C1(c2cc3c(cc2S(C)(=O)=O)OCO3)CC1.
What is the InChIKey of 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
The InChIKey is AXWKOMQJLOBLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8(14)13(3-4-13)9-5-10-11(18-7-17-10)6-12(9)19(2,15)16/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine?
1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine has a molecular weight of 283.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine is sourced from PubChem (CID 117455503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).