2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline

C17H19NO2S — CID 81176495

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)CCc2ccc3c(c2)CCO3)c(N)c1
InChIInChI=1S/C17H19NO2S/c1-12-2-5-17(15(18)10-12)21(19)9-7-13-3-4-16-14(11-13)6-8-20-16/h2-5,10-11H,6-9,18H2,1H3
InChIKeyLAAPPOPAGCHUSW-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.86
Rot. Bonds4

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline (PubChem CID 81176495) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline
PubChem CID81176495
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline
SMILESCc1ccc(S(=O)CCc2ccc3c(c2)CCO3)c(N)c1
InChIInChI=1S/C17H19NO2S/c1-12-2-5-17(15(18)10-12)21(19)9-7-13-3-4-16-14(11-13)6-8-20-16/h2-5,10-11H,6-9,18H2,1H3
InChIKeyLAAPPOPAGCHUSW-UHFFFAOYSA-N
XLogP2.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-5-methylaniline
CID 65430830
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-fluoroaniline
CID 81185747
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]propan-2-amine
CID 81189992
5-methyl-2,3-dihydro-1-benzofuran
CID 12725190
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
2-(2,3-dihydro-1-benzofuran-5-yl)-5-methylaniline
CID 82766457
4-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylphenyl)butan-2-amine
CID 65446280
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]butanoic acid
CID 66114817
ethane;5-methyl-2,3-dihydro-1-benzofuran;propane
CID 145162253
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110792404
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-5-methylbenzaldehyde
CID 65444666
4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)butan-2-ol
CID 65446028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline (CID 81176495) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline is Cc1ccc(S(=O)CCc2ccc3c(c2)CCO3)c(N)c1.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline?
The InChIKey is LAAPPOPAGCHUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-2-5-17(15(18)10-12)21(19)9-7-13-3-4-16-14(11-13)6-8-20-16/h2-5,10-11H,6-9,18H2,1H3.
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline has a molecular weight of 301.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfinyl]-5-methylaniline is sourced from PubChem (CID 81176495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).