1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine

C12H17NO4S — CID 117431271

IUPAC1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
SMILESCC(N)Cc1ccc2c(c1S(C)(=O)=O)OCCO2
InChIInChI=1S/C12H17NO4S/c1-8(13)7-9-3-4-10-11(17-6-5-16-10)12(9)18(2,14)15/h3-4,8H,5-7,13H2,1-2H3
InChIKeyPZPISCJJUXCSMD-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.75
Rot. Bonds3

About 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine

1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine (PubChem CID 117431271) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
PubChem CID117431271
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
SMILESCC(N)Cc1ccc2c(c1S(C)(=O)=O)OCCO2
InChIInChI=1S/C12H17NO4S/c1-8(13)7-9-3-4-10-11(17-6-5-16-10)12(9)18(2,14)15/h3-4,8H,5-7,13H2,1-2H3
InChIKeyPZPISCJJUXCSMD-UHFFFAOYSA-N
XLogP0.75
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 117396524
(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117359951
2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503
N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117431248
3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 117459764
2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117463473
5-methyl-6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 126703124
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
1-(4-propyl-1,3-benzodioxol-5-yl)propan-2-amine
CID 22214795
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117319889
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
7-(2-aminopropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298618

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine?
The IUPAC name of 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine (CID 117431271) is 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine.
What is the SMILES notation for 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine?
The canonical SMILES for 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine is CC(N)Cc1ccc2c(c1S(C)(=O)=O)OCCO2.
What is the InChIKey of 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine?
The InChIKey is PZPISCJJUXCSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8(13)7-9-3-4-10-11(17-6-5-16-10)12(9)18(2,14)15/h3-4,8H,5-7,13H2,1-2H3.
What are the key properties of 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine?
1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine has a molecular weight of 271.34 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine is sourced from PubChem (CID 117431271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).