N-[4-(1-aminoethyl)phenyl]methanesulfonamide

• ChemBase ID: 257905
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: S(=O)(=O)(Nc1ccc(cc1)C(N)C)C
• Canonical SMILES: CC(c1ccc(cc1)NS(=O)(=O)C)N
• InChI: InChI=1S/C9H14N2O2S/c1-7(10)8-3-5-9(6-4-8)11-14(2,12)13/h3-7,11H,10H2,1-2H3
• InChIKey: DCEDNQCQVNFNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-aminoethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(1-aminoethyl)phenyl]methanesulfonamide
• Synonyms: N-[4-(1-aminoethyl)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD09731896
• PubChem SID: 164313815
• PubChem CID: 16785149

CALCULATED PROPERTIES

• Acid pKa: 10.16049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.117061
• LogD (pH = 7.4): -2.3576353
• Log P: -0.58271843
• Molar Refractivity: 55.6334 cm^3
• Polarizability: 22.683205 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%