(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine

C19H23NO2S — CID 124777899

IUPAC(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine
SMILESC[C@H](N[C@H](C)[C@@H]1COc2ccccc21)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C19H23NO2S/c1-13(15-8-10-16(11-9-15)23(3)21)20-14(2)18-12-22-19-7-5-4-6-17(18)19/h4-11,13-14,18,20H,12H2,1-3H3/t13-,14+,18-,23-/m0/s1
InChIKeyUAKSUFWQJPDQSL-HKMSGOHHSA-N
MW329.47 g/mol
LogP3.64
Rot. Bonds5

About (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine

(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine (PubChem CID 124777899) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine
PubChem CID124777899
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine
SMILESC[C@H](N[C@H](C)[C@@H]1COc2ccccc21)c1ccc([S@](C)=O)cc1
InChIInChI=1S/C19H23NO2S/c1-13(15-8-10-16(11-9-15)23(3)21)20-14(2)18-12-22-19-7-5-4-6-17(18)19/h4-11,13-14,18,20H,12H2,1-3H3/t13-,14+,18-,23-/m0/s1
InChIKeyUAKSUFWQJPDQSL-HKMSGOHHSA-N
XLogP3.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 99108067
(1R)-1-cyclobutyl-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine
CID 98870236
(2S)-N-[(1R)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-1-ethoxypropan-2-amine
CID 129423692
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethanamine
CID 96839651
1-[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-[(3S)-3-[(S)-methylsulfinyl]butyl]urea
CID 97242514
[2,3-dihydro-1-benzofuran-3-yl-(4-propan-2-ylphenyl)methyl]hydrazine
CID 105262807
(1R)-2-[[(1S)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl]amino]-1-(4-fluorophenyl)ethanol
CID 99822644
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 109396810
1-[(1R)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326853
1-(2,3-dihydro-1-benzofuran-3-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 86789866
1-[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]-3-(2-methylpropoxy)urea
CID 97326852
3-[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 86782007

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine?
The IUPAC name of (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine (CID 124777899) is (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine.
What is the SMILES notation for (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine?
The canonical SMILES for (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine is C[C@H](N[C@H](C)[C@@H]1COc2ccccc21)c1ccc([S@](C)=O)cc1.
What is the InChIKey of (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine?
The InChIKey is UAKSUFWQJPDQSL-HKMSGOHHSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-13(15-8-10-16(11-9-15)23(3)21)20-14(2)18-12-22-19-7-5-4-6-17(18)19/h4-11,13-14,18,20H,12H2,1-3H3/t13-,14+,18-,23-/m0/s1.
What are the key properties of (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine?
(1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine has a molecular weight of 329.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3R)-2,3-dihydro-1-benzofuran-3-yl]-N-[(1S)-1-[4-[(S)-methylsulfinyl]phenyl]ethyl]ethanamine is sourced from PubChem (CID 124777899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).