1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine

C13H19NO3S — CID 115820724

IUPAC1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1ccc2c(c1)COC2
InChIInChI=1S/C13H19NO3S/c1-18(15,16)6-2-3-13(14)10-4-5-11-8-17-9-12(11)7-10/h4-5,7,13H,2-3,6,8-9,14H2,1H3
InChIKeyULGOHJXXPJDQHB-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.54
Rot. Bonds5

About 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine

1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine (PubChem CID 115820724) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine
PubChem CID115820724
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine
SMILESCS(=O)(=O)CCCC(N)c1ccc2c(c1)COC2
InChIInChI=1S/C13H19NO3S/c1-18(15,16)6-2-3-13(14)10-4-5-11-8-17-9-12(11)7-10/h4-5,7,13H,2-3,6,8-9,14H2,1H3
InChIKeyULGOHJXXPJDQHB-UHFFFAOYSA-N
XLogP1.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-dihydro-2-benzofuran-5-yl)octan-1-amine
CID 63020921
methyl 6-amino-6-(1,3-dihydro-2-benzofuran-5-yl)hexanoate
CID 63019188
1-(1,3-dihydro-2-benzofuran-5-yl)-4-ethylsulfonylbutan-1-ol
CID 115803705
2-amino-2-(1,3-dihydro-2-benzofuran-5-yl)ethanol
CID 82600093
1-(1,3-dihydro-2-benzofuran-5-yl)oct-7-en-1-amine
CID 107011642
1-(1,3-dihydro-2-benzofuran-5-yl)-2-methoxyethanamine
CID 105008898
1-(6-bromonaphthalen-2-yl)-4-methylsulfonylbutan-1-amine
CID 115821025
4-amino-4-(1,3-dihydro-2-benzofuran-5-yl)-2,2-dimethylbutanoic acid
CID 65297326
1-(4-methylsulfanylphenyl)-4-methylsulfonylbutan-1-amine
CID 115820927
1-(4-bromo-3-fluorophenyl)-4-methylsulfonylbutan-1-amine
CID 115821022
5-amino-5-(1,3-dihydro-2-benzofuran-5-yl)-3,3-dimethylpentanoic acid
CID 63019902
(1R)-1-(1,3-dihydro-2-benzofuran-5-yl)ethanamine
CID 82759253

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine (CID 115820724) is 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine is CS(=O)(=O)CCCC(N)c1ccc2c(c1)COC2.
What is the InChIKey of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine?
The InChIKey is ULGOHJXXPJDQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-18(15,16)6-2-3-13(14)10-4-5-11-8-17-9-12(11)7-10/h4-5,7,13H,2-3,6,8-9,14H2,1H3.
What are the key properties of 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine?
1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydro-2-benzofuran-5-yl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).