3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine

C14H23NO3S — CID 55065454

IUPAC3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCCS(=O)(=O)c1ccccc1OCCCNC(C)C
InChIInChI=1S/C14H23NO3S/c1-4-19(16,17)14-9-6-5-8-13(14)18-11-7-10-15-12(2)3/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3
InChIKeyOJVWOVHTNFAIRT-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.25
Rot. Bonds8

About 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine

3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine (PubChem CID 55065454) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine
PubChem CID55065454
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine
SMILESCCS(=O)(=O)c1ccccc1OCCCNC(C)C
InChIInChI=1S/C14H23NO3S/c1-4-19(16,17)14-9-6-5-8-13(14)18-11-7-10-15-12(2)3/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3
InChIKeyOJVWOVHTNFAIRT-UHFFFAOYSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.25
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 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine (CID 55065454) is 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine is CCS(=O)(=O)c1ccccc1OCCCNC(C)C.
What is the InChIKey of 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine?
The InChIKey is OJVWOVHTNFAIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-4-19(16,17)14-9-6-5-8-13(14)18-11-7-10-15-12(2)3/h5-6,8-9,12,15H,4,7,10-11H2,1-3H3.
What are the key properties of 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine?
3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylphenoxy)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 55065454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).