[1-(4-methanesulfonylphenyl)ethyl](2-methoxyethyl)amine

• ChemBase ID: 10493
• Molecular Formular: C12H19NO3S
• Molecular Mass: 257.34916
• Monoisotopic Mass: 257.10856447
• SMILES: c1c(ccc(c1)C(NCCOC)C)S(=O)(=O)C
• Canonical SMILES: COCCNC(c1ccc(cc1)S(=O)(=O)C)C
• InChI: 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
• InChIKey: PXCLVBLJRPLSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methanesulfonylphenyl)ethyl](2-methoxyethyl)amine
• IUPAC Traditional name: [1-(4-methanesulfonylphenyl)ethyl](2-methoxyethyl)amine
• Synonyms: N-(2-Methoxyethyl)-N-{1-[4-(methylsulphonyl)phenyl]ethyl}amine; 1-[(2-Methoxyethyl)amino]-1-(4-methylsulfonylphenyl)ethane

Database IDs

• CAS Number: 849924-92-1
• MDL Number: MFCD00203232
• PubChem SID: 160973800
• PubChem CID: 2761120

CALCULATED PROPERTIES

• Acid pKa: 19.698025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1323054
• LogD (pH = 7.4): -0.4961468
• Log P: 0.7415027
• Molar Refractivity: 68.7719 cm^3
• Polarizability: 27.729889 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false