1-(3,4-diethylphenyl)-2-methylsulfonylethanamine

C13H21NO2S — CID 113319059

IUPAC1-(3,4-diethylphenyl)-2-methylsulfonylethanamine
SMILESCCc1ccc(C(N)CS(C)(=O)=O)cc1CC
InChIInChI=1S/C13H21NO2S/c1-4-10-6-7-12(8-11(10)5-2)13(14)9-17(3,15)16/h6-8,13H,4-5,9,14H2,1-3H3
InChIKeyBGAOOUJNDJDMQD-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.86
Rot. Bonds5

About 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine

1-(3,4-diethylphenyl)-2-methylsulfonylethanamine (PubChem CID 113319059) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine.

Molecular Properties

Compound Name1-(3,4-diethylphenyl)-2-methylsulfonylethanamine
PubChem CID113319059
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(3,4-diethylphenyl)-2-methylsulfonylethanamine
SMILESCCc1ccc(C(N)CS(C)(=O)=O)cc1CC
InChIInChI=1S/C13H21NO2S/c1-4-10-6-7-12(8-11(10)5-2)13(14)9-17(3,15)16/h6-8,13H,4-5,9,14H2,1-3H3
InChIKeyBGAOOUJNDJDMQD-UHFFFAOYSA-N
XLogP1.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine?
The IUPAC name of 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine (CID 113319059) is 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine.
What is the SMILES notation for 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine?
The canonical SMILES for 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine is CCc1ccc(C(N)CS(C)(=O)=O)cc1CC.
What is the InChIKey of 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine?
The InChIKey is BGAOOUJNDJDMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-10-6-7-12(8-11(10)5-2)13(14)9-17(3,15)16/h6-8,13H,4-5,9,14H2,1-3H3.
What are the key properties of 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine?
1-(3,4-diethylphenyl)-2-methylsulfonylethanamine has a molecular weight of 255.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethylphenyl)-2-methylsulfonylethanamine is sourced from PubChem (CID 113319059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).