4-(aminomethyl)-N,N-diethylbenzene-1-sulfonamide hydrochloride

• ChemBase ID: 249323
• Molecular Formular: C11H19ClN2O2S
• Molecular Mass: 278.79876
• Monoisotopic Mass: 278.08557654
• SMILES: S(=O)(=O)(c1ccc(cc1)CN)N(CC)CC.Cl
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)CN)CC.Cl
• InChI: InChI=1S/C11H18N2O2S.ClH/c1-3-13(4-2)16(14,15)11-7-5-10(9-12)6-8-11;/h5-8H,3-4,9,12H2,1-2H3;1H
• InChIKey: JKAGQLVSIQOEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N,N-diethylbenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N,N-diethylbenzenesulfonamide hydrochloride
• Synonyms: 4-(aminomethyl)-N,N-diethylbenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD06685892
• PubChem SID: 164305233
• PubChem CID: 16247868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.09609
• LogD (pH = 7.4): -0.9930217
• Log P: 0.86601305
• Molar Refractivity: 65.9799 cm^3
• Polarizability: 26.328506 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%
• Salt Data: HCl