N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine

C12H19NO3S — CID 2761120

IUPACN-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine
SMILESCOCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-10(13-8-9-16-2)11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3
InChIKeyPXCLVBLJRPLSEC-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.39
Rot. Bonds6

About N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine

N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 2761120) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID2761120
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine
SMILESCOCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO3S/c1-10(13-8-9-16-2)11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3
InChIKeyPXCLVBLJRPLSEC-UHFFFAOYSA-N
XLogP1.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine (CID 2761120) is N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine is COCCNC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is PXCLVBLJRPLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10(13-8-9-16-2)11-4-6-12(7-5-11)17(3,14)15/h4-7,10,13H,8-9H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine?
N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 257.35 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 2761120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).