N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine

C11H21N3O2S — CID 106729436

IUPACN-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine
SMILESCCNCCc1cn(CCS(=O)(=O)CC)cn1
InChIInChI=1S/C11H21N3O2S/c1-3-12-6-5-11-9-14(10-13-11)7-8-17(15,16)4-2/h9-10,12H,3-8H2,1-2H3
InChIKeyPXRPPWXXZBXPSD-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.47
Rot. Bonds8

About N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine

N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine (PubChem CID 106729436) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine
PubChem CID106729436
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC NameN-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine
SMILESCCNCCc1cn(CCS(=O)(=O)CC)cn1
InChIInChI=1S/C11H21N3O2S/c1-3-12-6-5-11-9-14(10-13-11)7-8-17(15,16)4-2/h9-10,12H,3-8H2,1-2H3
InChIKeyPXRPPWXXZBXPSD-UHFFFAOYSA-N
XLogP0.47
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine?
The IUPAC name of N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine (CID 106729436) is N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine.
What is the SMILES notation for N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine?
The canonical SMILES for N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine is CCNCCc1cn(CCS(=O)(=O)CC)cn1.
What is the InChIKey of N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine?
The InChIKey is PXRPPWXXZBXPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-3-12-6-5-11-9-14(10-13-11)7-8-17(15,16)4-2/h9-10,12H,3-8H2,1-2H3.
What are the key properties of N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine?
N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine has a molecular weight of 259.37 g/mol, XLogP of 0.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[1-(2-ethylsulfonylethyl)imidazol-4-yl]ethanamine is sourced from PubChem (CID 106729436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).