N-[3-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride

• ChemBase ID: 257365
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(Nc1cc(C(N)C)ccc1)C.Cl
• Canonical SMILES: CC(c1cccc(c1)NS(=O)(=O)C)N.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-7(10)8-4-3-5-9(6-8)11-14(2,12)13;/h3-7,11H,10H2,1-2H3;1H
• InChIKey: YSCSEVRAYYFTRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[3-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride
• Synonyms: N-[3-(1-aminoethyl)phenyl]methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11505404
• PubChem SID: 164313275
• PubChem CID: 42941938

CALCULATED PROPERTIES

• Acid pKa: 10.005106
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0870926
• LogD (pH = 7.4): -2.0640373
• Log P: -0.56030184
• Molar Refractivity: 55.6334 cm^3
• Polarizability: 22.683245 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%