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

C13H19NO4S — CID 117459764

IUPAC3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
SMILESCC(CCN)c1ccc2c(c1S(C)(=O)=O)OCCO2
InChIInChI=1S/C13H19NO4S/c1-9(5-6-14)10-3-4-11-12(18-8-7-17-11)13(10)19(2,15)16/h3-4,9H,5-8,14H2,1-2H3
InChIKeyRNHWKEJXQGKJBE-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.31
Rot. Bonds4

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

3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine (PubChem CID 117459764) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine.

Molecular Properties

Compound Name3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
PubChem CID117459764
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
SMILESCC(CCN)c1ccc2c(c1S(C)(=O)=O)OCCO2
InChIInChI=1S/C13H19NO4S/c1-9(5-6-14)10-3-4-11-12(18-8-7-17-11)13(10)19(2,15)16/h3-4,9H,5-8,14H2,1-2H3
InChIKeyRNHWKEJXQGKJBE-UHFFFAOYSA-N
XLogP1.31
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949
2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117463473
2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503
(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117359951
1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
CID 117431271
7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117346970
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
3-(7,8-dimethyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 117342903
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304
3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117396093

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine?
The IUPAC name of 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine (CID 117459764) is 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine.
What is the SMILES notation for 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine?
The canonical SMILES for 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine is CC(CCN)c1ccc2c(c1S(C)(=O)=O)OCCO2.
What is the InChIKey of 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine?
The InChIKey is RNHWKEJXQGKJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9(5-6-14)10-3-4-11-12(18-8-7-17-11)13(10)19(2,15)16/h3-4,9H,5-8,14H2,1-2H3.
What are the key properties of 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine?
3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine has a molecular weight of 285.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine is sourced from PubChem (CID 117459764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).