4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline

C16H17NO2S — CID 81181663

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline
SMILESCc1cc(S(=O)CC2Cc3ccccc3O2)ccc1N
InChIInChI=1S/C16H17NO2S/c1-11-8-14(6-7-15(11)17)20(18)10-13-9-12-4-2-3-5-16(12)19-13/h2-8,13H,9-10,17H2,1H3
InChIKeyVOGOFAVORQCIDQ-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.69
Rot. Bonds3

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline

4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline (PubChem CID 81181663) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline
PubChem CID81181663
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline
SMILESCc1cc(S(=O)CC2Cc3ccccc3O2)ccc1N
InChIInChI=1S/C16H17NO2S/c1-11-8-14(6-7-15(11)17)20(18)10-13-9-12-4-2-3-5-16(12)19-13/h2-8,13H,9-10,17H2,1H3
InChIKeyVOGOFAVORQCIDQ-UHFFFAOYSA-N
XLogP2.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.69
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

3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)aniline
CID 81180890
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81181359
4-(cyclobutylmethylsulfinyl)-2-methylaniline
CID 81182664
2-methyl-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfinyl]aniline
CID 81191811
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)propan-1-amine
CID 81186387
2-amino-5-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 61140365
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
4-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,6-dimethylaniline
CID 66348583
4-(2,3-dihydro-1-benzofuran-2-ylmethoxy)-3,5-dimethylaniline
CID 66348760
2-methyl-4-pentan-3-ylsulfinylaniline
CID 81181489
2,3-dihydro-1-benzofuran-2-ylmethyl(dimethyl)azanium chloride
CID 44658129
4-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzamide
CID 63356612

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline (CID 81181663) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline is Cc1cc(S(=O)CC2Cc3ccccc3O2)ccc1N.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline?
The InChIKey is VOGOFAVORQCIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-11-8-14(6-7-15(11)17)20(18)10-13-9-12-4-2-3-5-16(12)19-13/h2-8,13H,9-10,17H2,1H3.
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline?
4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline has a molecular weight of 287.38 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylsulfinyl)-2-methylaniline is sourced from PubChem (CID 81181663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).