N-{[3-(aminomethyl)phenyl]methyl}methanesulfonamide

• ChemBase ID: 283229
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(NCc1cc(CN)ccc1)C
• Canonical SMILES: NCc1cccc(c1)CNS(=O)(=O)C
• InChI: InChI=1S/C9H14N2O2S/c1-14(12,13)11-7-9-4-2-3-8(5-9)6-10/h2-5,11H,6-7,10H2,1H3
• InChIKey: RMFMWMCBUWANLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(aminomethyl)phenyl]methyl}methanesulfonamide
• IUPAC Traditional name: N-{[3-(aminomethyl)phenyl]methyl}methanesulfonamide
• Synonyms: N-{[3-(aminomethyl)phenyl]methyl}methanesulfonamide

Database IDs

• MDL Number: MFCD12079064
• PubChem SID: 180668760
• PubChem CID: 43589422

CALCULATED PROPERTIES

• Acid pKa: 11.357633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4471786
• LogD (pH = 7.4): -2.4919727
• Log P: -0.5907613
• Molar Refractivity: 56.0496 cm^3
• Polarizability: 22.686275 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): -0.238

Product Information

• Purity: 95%