N-[3-(2-aminoethoxy)phenyl]methanesulfonamide

• ChemBase ID: 245627
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: S(=O)(=O)(Nc1cc(OCCN)ccc1)C
• Canonical SMILES: NCCOc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C9H14N2O3S/c1-15(12,13)11-8-3-2-4-9(7-8)14-6-5-10/h2-4,7,11H,5-6,10H2,1H3
• InChIKey: OBALMNFIHSRJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-aminoethoxy)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-(2-aminoethoxy)phenyl]methanesulfonamide
• Synonyms: N-[3-(2-aminoethoxy)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD10025262
• PubChem SID: 164301537
• PubChem CID: 28755026

CALCULATED PROPERTIES

• Acid pKa: 9.627329
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.562592
• LogD (pH = 7.4): -2.4253154
• Log P: -1.1638757
• Molar Refractivity: 57.1542 cm^3
• Polarizability: 23.389927 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%