2-(4-methylanilino)ethyl methanesulfonate

C10H15NO3S — CID 90045939

IUPAC2-(4-methylanilino)ethyl methanesulfonate
SMILESCc1ccc(NCCOS(C)(=O)=O)cc1
InChIInChI=1S/C10H15NO3S/c1-9-3-5-10(6-4-9)11-7-8-14-15(2,12)13/h3-6,11H,7-8H2,1-2H3
InChIKeyRIEYXMRHENLQGG-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.38
Rot. Bonds5

About 2-(4-methylanilino)ethyl methanesulfonate

2-(4-methylanilino)ethyl methanesulfonate (PubChem CID 90045939) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-(4-methylanilino)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4-methylanilino)ethyl methanesulfonate
PubChem CID90045939
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name2-(4-methylanilino)ethyl methanesulfonate
SMILESCc1ccc(NCCOS(C)(=O)=O)cc1
InChIInChI=1S/C10H15NO3S/c1-9-3-5-10(6-4-9)11-7-8-14-15(2,12)13/h3-6,11H,7-8H2,1-2H3
InChIKeyRIEYXMRHENLQGG-UHFFFAOYSA-N
XLogP1.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)ethyl methanesulfonate?
The IUPAC name of 2-(4-methylanilino)ethyl methanesulfonate (CID 90045939) is 2-(4-methylanilino)ethyl methanesulfonate.
What is the SMILES notation for 2-(4-methylanilino)ethyl methanesulfonate?
The canonical SMILES for 2-(4-methylanilino)ethyl methanesulfonate is Cc1ccc(NCCOS(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylanilino)ethyl methanesulfonate?
The InChIKey is RIEYXMRHENLQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-9-3-5-10(6-4-9)11-7-8-14-15(2,12)13/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 2-(4-methylanilino)ethyl methanesulfonate?
2-(4-methylanilino)ethyl methanesulfonate has a molecular weight of 229.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)ethyl methanesulfonate is sourced from PubChem (CID 90045939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).