(2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

• ChemBase ID: 283092
• Molecular Formular: C16H20ClNO2S
• Molecular Mass: 325.8535
• Monoisotopic Mass: 325.09032757
• SMILES: S(=O)(=O)(c1cc(C(c2c(cc(cc2)C)C)N)ccc1)C.Cl
• Canonical SMILES: Cc1ccc(c(c1)C)C(c1cccc(c1)S(=O)(=O)C)N.Cl
• InChI: InChI=1S/C16H19NO2S.ClH/c1-11-7-8-15(12(2)9-11)16(17)13-5-4-6-14(10-13)20(3,18)19;/h4-10,16H,17H2,1-3H3;1H
• InChIKey: LJMQNOICCBZWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• IUPAC Traditional name: (2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride
• Synonyms: (2,4-dimethylphenyl)(3-methanesulfonylphenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD20441736
• PubChem SID: 180668623
• PubChem CID: 54595611

CALCULATED PROPERTIES

• Acid pKa: 19.694338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.097068384
• LogD (pH = 7.4): 1.7249156
• Log P: 2.7504058
• Molar Refractivity: 82.9002 cm^3
• Polarizability: 32.7921 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%