1-[4-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide

• ChemBase ID: 262949
• Molecular Formular: C11H18N2O2S
• Molecular Mass: 242.33782
• Monoisotopic Mass: 242.10889883
• SMILES: S(=O)(=O)(NC(C)C)Cc1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)CS(=O)(=O)NC(C)C
• InChI: InChI=1S/C11H18N2O2S/c1-9(2)13-16(14,15)8-11-5-3-10(7-12)4-6-11/h3-6,9,13H,7-8,12H2,1-2H3
• InChIKey: MFSMJCXBRIYZJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide
• IUPAC Traditional name: 1-[4-(aminomethyl)phenyl]-N-isopropylmethanesulfonamide
• Synonyms: [4-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD08444223
• PubChem SID: 164318859
• PubChem CID: 9361736

CALCULATED PROPERTIES

• Acid pKa: 11.793414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5233803
• LogD (pH = 7.4): -1.5819849
• Log P: 0.4642403
• Molar Refractivity: 65.3408 cm^3
• Polarizability: 26.363283 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.57

Product Information

• Purity: 95%