1-[4-(aminomethyl)phenyl]-N-methylmethanesulfonamide

• ChemBase ID: 252092
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(Cc1ccc(cc1)CN)NC
• Canonical SMILES: NCc1ccc(cc1)CS(=O)(=O)NC
• InChI: InChI=1S/C9H14N2O2S/c1-11-14(12,13)7-9-4-2-8(6-10)3-5-9/h2-5,11H,6-7,10H2,1H3
• InChIKey: KXLAVAYUPDHDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)phenyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: 1-[4-(aminomethyl)phenyl]-N-methylmethanesulfonamide
• Synonyms: 1-(4-(Aminomethyl)phenyl)-N-methylmethanesulfonamide; 1-[4-(aminomethyl)phenyl]-N-methylmethanesulfonamide

Database IDs

• CAS Number: 191868-24-3
• MDL Number: MFCD08444216
• PubChem SID: 164308002
• PubChem CID: 9167425

CALCULATED PROPERTIES

• Acid pKa: 11.262615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2966878
• LogD (pH = 7.4): -2.354726
• Log P: -0.44605452
• Molar Refractivity: 56.1734 cm^3
• Polarizability: 22.68581 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.268

Product Information

• Purity: 95%; 95+%