1-[2-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide

• ChemBase ID: 264396
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(Cc1c(CN)cccc1)NC(C)C
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)NC(C)C
• InChI: InChI=1S/C11H18N2O2S/c1-9(2)13-16(14,15)8-11-6-4-3-5-10(11)7-12/h3-6,9,13H,7-8,12H2,1-2H3
• InChIKey: XDGUHFZUWQPMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide
• IUPAC Traditional name: 1-[2-(aminomethyl)phenyl]-N-isopropylmethanesulfonamide
• Synonyms: [2-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD08691105
• PubChem SID: 164320306
• PubChem CID: 9167236

CALCULATED PROPERTIES

• Acid pKa: 11.609677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4688058
• LogD (pH = 7.4): -1.2425123
• Log P: 0.4642403
• Molar Refractivity: 65.3408 cm^3
• Polarizability: 26.363285 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.52

Product Information

• Purity: 95%