2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

C19H23NO2S — CID 10616365

IUPAC2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CS(=O)c1ccccc1)O2
InChIInChI=1S/C19H23NO2S/c1-12-13(2)18-16(14(3)17(12)20)10-19(4,22-18)11-23(21)15-8-6-5-7-9-15/h5-9H,10-11,20H2,1-4H3
InChIKeyMKKHLYVTXBQPAB-UHFFFAOYSA-N
MW329.46 g/mol
LogP3.70
Rot. Bonds3

About 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine

2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (PubChem CID 10616365) has the molecular formula C19H23NO2S and a molecular weight of 329.46 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
PubChem CID10616365
Molecular FormulaC19H23NO2S
Molecular Weight329.46 g/mol
Exact Mass329.14
IUPAC Name2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
SMILESCc1c(C)c2c(c(C)c1N)CC(C)(CS(=O)c1ccccc1)O2
InChIInChI=1S/C19H23NO2S/c1-12-13(2)18-16(14(3)17(12)20)10-19(4,22-18)11-23(21)15-8-6-5-7-9-15/h5-9H,10-11,20H2,1-4H3
InChIKeyMKKHLYVTXBQPAB-UHFFFAOYSA-N
XLogP3.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.70
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-(4-Isopropylphenyl)-2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-amine
CID 10519978
5-Amino-2,2,4,6,7-pentamethyl-3-phenyl-2,3-dihydrobenzofuran
CID 10540798
2-[2-(4-fluorophenyl)ethyl]-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10567186
2,2,4,6,7-pentamethyl-3-(4-pentylphenyl)-3H-1-benzofuran-5-amine
CID 10569970
2,4,6,7-tetramethyl-2-(propylsulfanylmethyl)-3H-1-benzofuran-5-amine
CID 10612725
2-(benzylsulfanylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine
CID 10639957
2,2,4,6,7-Pentamethyl-3-(4-methylphenyl)-2,3-dihydro-1-benzofuran-5-amine
CID 10685309
2,2,4,6,7-pentamethyl-3-(4-propylphenyl)-3H-1-benzofuran-5-amine
CID 10687400
2,4,6,7-tetramethyl-2-(phenylsulfanylmethyl)-3H-1-benzofuran-5-amine
CID 10733987
3-(4-Fluorophenyl)-2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-amine
CID 10828013
2,4,6,7-tetramethyl-2-(phenylmethoxymethyl)-3H-1-benzofuran-5-amine
CID 10852533
4-[(5-amino-2,4,6,7-tetramethyl-3H-1-benzofuran-2-yl)methylsulfanyl]phenol
CID 10853837

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The IUPAC name of 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine (CID 10616365) is 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine.
What is the SMILES notation for 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The canonical SMILES for 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is Cc1c(C)c2c(c(C)c1N)CC(C)(CS(=O)c1ccccc1)O2.
What is the InChIKey of 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
The InChIKey is MKKHLYVTXBQPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-12-13(2)18-16(14(3)17(12)20)10-19(4,22-18)11-23(21)15-8-6-5-7-9-15/h5-9H,10-11,20H2,1-4H3.
What are the key properties of 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine?
2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine has a molecular weight of 329.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-amine is sourced from PubChem (CID 10616365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).