methyl[2-(4-methylbenzenesulfonyl)ethyl]amine hydrochloride

• ChemBase ID: 76424
• Molecular Formular: C10H16ClNO2S
• Molecular Mass: 249.75754
• Monoisotopic Mass: 249.05902744
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNC.Cl
• Canonical SMILES: CNCCS(=O)(=O)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C10H15NO2S.ClH/c1-9-3-5-10(6-4-9)14(12,13)8-7-11-2;/h3-6,11H,7-8H2,1-2H3;1H
• InChIKey: JKFNQSAKSVPDHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methylbenzenesulfonyl)ethyl]amine hydrochloride
• IUPAC Traditional name: methyl[2-(4-methylbenzenesulfonyl)ethyl]amine hydrochloride
• Synonyms: methyl-[2-(4-methylphenylsulphonyl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD05863881
• PubChem SID: 162041329
• PubChem CID: 17749892

CALCULATED PROPERTIES

• Acid pKa: 19.270954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5274003
• LogD (pH = 7.4): 0.19441073
• Log P: 1.1147616
• Molar Refractivity: 57.3306 cm^3
• Polarizability: 23.277405 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true