N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine

C13H17NO2S — CID 113237590

IUPACN-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1cc2ccccc2o1
InChIInChI=1S/C13H17NO2S/c1-2-17(15)8-7-14-10-12-9-11-5-3-4-6-13(11)16-12/h3-6,9,14H,2,7-8,10H2,1H3
InChIKeyHIQBGCRFHYDLRP-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.29
Rot. Bonds6

About N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine

N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine (PubChem CID 113237590) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine.

Molecular Properties

Compound NameN-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine
PubChem CID113237590
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine
SMILESCCS(=O)CCNCc1cc2ccccc2o1
InChIInChI=1S/C13H17NO2S/c1-2-17(15)8-7-14-10-12-9-11-5-3-4-6-13(11)16-12/h3-6,9,14H,2,7-8,10H2,1H3
InChIKeyHIQBGCRFHYDLRP-UHFFFAOYSA-N
XLogP2.29
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-benzofuran-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 28615423
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
N-(1-benzofuran-2-ylmethyl)-N',N'-dimethylpropane-1,3-diamine
CID 28618146
N-(1-benzofuran-2-ylmethyl)-2-(2-methylprop-2-enoxy)ethanamine
CID 115699157
N-(1-benzofuran-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 29276863
N-(1-benzofuran-2-ylmethyl)-1-thiophen-2-ylmethanamine
CID 28669225
N-(1-benzofuran-2-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
CID 63451959
N-(1-benzofuran-2-ylmethyl)-3-piperidin-1-ylpropan-1-amine
CID 28657641
N-[4-(1-benzofuran-2-ylmethylamino)butyl]benzamide
CID 139655415
N-(1-benzofuran-2-ylmethyl)-2-cyclohexylethanamine
CID 63448343
N-(1-benzofuran-2-ylmethyl)-2,3,3-trimethylbutan-1-amine
CID 78966709
2-ethylsulfinyl-N-[(4-phenylthiophen-2-yl)methyl]ethanamine
CID 115632380

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine?
The IUPAC name of N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine (CID 113237590) is N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine.
What is the SMILES notation for N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine?
The canonical SMILES for N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine is CCS(=O)CCNCc1cc2ccccc2o1.
What is the InChIKey of N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine?
The InChIKey is HIQBGCRFHYDLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-17(15)8-7-14-10-12-9-11-5-3-4-6-13(11)16-12/h3-6,9,14H,2,7-8,10H2,1H3.
What are the key properties of N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine?
N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine has a molecular weight of 251.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-2-ylmethyl)-2-ethylsulfinylethanamine is sourced from PubChem (CID 113237590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).