2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine

C12H19NO2S — CID 60902906

IUPAC2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
SMILESCCS(=O)(=O)CCNCc1cccc(C)c1
InChIInChI=1S/C12H19NO2S/c1-3-16(14,15)8-7-13-10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyOCRUGCKGZDQDBI-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.52
Rot. Bonds6

About 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine

2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine (PubChem CID 60902906) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
PubChem CID60902906
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
SMILESCCS(=O)(=O)CCNCc1cccc(C)c1
InChIInChI=1S/C12H19NO2S/c1-3-16(14,15)8-7-13-10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyOCRUGCKGZDQDBI-UHFFFAOYSA-N
XLogP1.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.52
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-[(3-methylphenyl)methyl]-2-propylsulfonylethanamine
CID 106723289
N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723290
N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
2-(3-methylphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 55062468
N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
[3-[(3-ethylsulfonylpropylamino)methyl]phenyl]methanol
CID 107230636
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
N-[(3-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 71930850
2-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 51119420
N'-[2-[2-[(3-methylphenyl)methylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 69241095
N-(2-ethylsulfonylethyl)-3-methylaniline
CID 43807532
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine (CID 60902906) is 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine is CCS(=O)(=O)CCNCc1cccc(C)c1.
What is the InChIKey of 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine?
The InChIKey is OCRUGCKGZDQDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-16(14,15)8-7-13-10-12-6-4-5-11(2)9-12/h4-6,9,13H,3,7-8,10H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine?
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine has a molecular weight of 241.36 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 60902906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).