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

C15H23NO3S — CID 115864525

IUPAC1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine
SMILESCC(C)(C(N)CCc1ccc2c(c1)CCO2)S(C)(=O)=O
InChIInChI=1S/C15H23NO3S/c1-15(2,20(3,17)18)14(16)7-5-11-4-6-13-12(10-11)8-9-19-13/h4,6,10,14H,5,7-9,16H2,1-3H3
InChIKeyBEPCMSXWHKMIGL-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.70
Rot. Bonds5

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

1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine (PubChem CID 115864525) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine
PubChem CID115864525
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine
SMILESCC(C)(C(N)CCc1ccc2c(c1)CCO2)S(C)(=O)=O
InChIInChI=1S/C15H23NO3S/c1-15(2,20(3,17)18)14(16)7-5-11-4-6-13-12(10-11)8-9-19-13/h4,6,10,14H,5,7-9,16H2,1-3H3
InChIKeyBEPCMSXWHKMIGL-UHFFFAOYSA-N
XLogP1.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-ol
CID 115802823
[1-(2,3-dihydro-1-benzofuran-5-yl)-4-methylsulfonylpentan-3-yl]hydrazine
CID 105310444
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]butan-2-amine
CID 81195482
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-3-amine
CID 65446268
5-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentan-1-amine
CID 65300933
4-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylphenyl)butan-2-amine
CID 65446280
1-(2,3-dihydro-1-benzofuran-5-yl)-N,5,5-trimethylhexan-3-amine
CID 65445712
1-(4,5-dibromothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864469
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)pentan-3-one
CID 116551761
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpentan-3-amine
CID 65444946
1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 107975539
[4-(2,3-dihydro-1-benzofuran-5-yl)-1,1-difluorobutan-2-yl]hydrazine
CID 105265014

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine (CID 115864525) is 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine is CC(C)(C(N)CCc1ccc2c(c1)CCO2)S(C)(=O)=O.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine?
The InChIKey is BEPCMSXWHKMIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,20(3,17)18)14(16)7-5-11-4-6-13-12(10-11)8-9-19-13/h4,6,10,14H,5,7-9,16H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine?
1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine has a molecular weight of 297.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-4-methylsulfonylpentan-3-amine is sourced from PubChem (CID 115864525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).