ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine

C20H27NOS — CID 162685501

IUPACethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine
SMILESCC.CSc1c(N)cc(-c2ccc(C(C)C)cc2)c2c1CCO2
InChIInChI=1S/C18H21NOS.C2H6/c1-11(2)12-4-6-13(7-5-12)15-10-16(19)18(21-3)14-8-9-20-17(14)15;1-2/h4-7,10-11H,8-9,19H2,1-3H3;1-2H3
InChIKeyGMTIISUJDVTKJU-UHFFFAOYSA-N
MW329.51 g/mol
LogP5.74
Rot. Bonds3

About ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine

ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 162685501) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound Nameethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine
PubChem CID162685501
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Nameethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine
SMILESCC.CSc1c(N)cc(-c2ccc(C(C)C)cc2)c2c1CCO2
InChIInChI=1S/C18H21NOS.C2H6/c1-11(2)12-4-6-13(7-5-12)15-10-16(19)18(21-3)14-8-9-20-17(14)15;1-2/h4-7,10-11H,8-9,19H2,1-3H3;1-2H3
InChIKeyGMTIISUJDVTKJU-UHFFFAOYSA-N
XLogP5.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.51
LogP ≤ 55.74
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

5-amino-3,3-dideuterio-7-(4-propan-2-ylphenyl)-2H-1-benzofuran-4-carbonitrile
CID 162685602
5-amino-7-[4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685580
5-bromo-4-chloro-2,2-dideuterio-7-(4-propan-2-ylphenyl)-3H-1-benzofuran
CID 162685527
N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid
CID 156741221
5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685715
2-methylsulfanyl-4-propan-2-ylaniline
CID 18427733
1-methyl-2-methylsulfanyl-3-(4-propan-2-ylphenyl)benzene
CID 144815808
5-amino-7-[4-(2,2,2-trifluoroethyl)phenyl]-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685701
2,4-di(propan-2-yl)-1-(4-propan-2-ylphenyl)benzene
CID 22103899
2,3-dihydro-1-benzofuran-5-yl-(4-propan-2-ylphenyl)methanamine
CID 43198470
4-[2-(4-aminophenyl)-3-propan-2-yl-6-(4-propan-2-ylphenyl)phenyl]aniline
CID 67928645
2,5-bis(4-propan-2-ylphenyl)benzene-1,4-diol
CID 121300355

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine (CID 162685501) is ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine is CC.CSc1c(N)cc(-c2ccc(C(C)C)cc2)c2c1CCO2.
What is the InChIKey of ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is GMTIISUJDVTKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS.C2H6/c1-11(2)12-4-6-13(7-5-12)15-10-16(19)18(21-3)14-8-9-20-17(14)15;1-2/h4-7,10-11H,8-9,19H2,1-3H3;1-2H3.
What are the key properties of ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine?
ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 329.51 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylsulfanyl-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 162685501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).