[1-(4-methanesulfonylphenyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 254590
• Molecular Formular: C10H16ClNO2S
• Molecular Mass: 249.75754
• Monoisotopic Mass: 249.05902744
• SMILES: S(=O)(=O)(c1ccc(cc1)C(NC)C)C.Cl
• Canonical SMILES: CNC(c1ccc(cc1)S(=O)(=O)C)C.Cl
• InChI: InChI=1S/C10H15NO2S.ClH/c1-8(11-2)9-4-6-10(7-5-9)14(3,12)13;/h4-8,11H,1-3H3;1H
• InChIKey: RYXUELNRGLHLNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-methanesulfonylphenyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(4-methanesulfonylphenyl)ethyl](methyl)amine hydrochloride
• Synonyms: N-methyl-N-{1-[4-(methylsulfonyl)phenyl]ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD09863318
• PubChem SID: 164310500
• PubChem CID: 43810479

CALCULATED PROPERTIES

• Acid pKa: 19.698025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3192546
• LogD (pH = 7.4): -0.9863618
• Log P: 0.7884782
• Molar Refractivity: 57.7284 cm^3
• Polarizability: 23.349026 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 0.178

Product Information

• Purity: 95%