1-[4-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide hydrochloride

• ChemBase ID: 252168
• Molecular Formular: C11H19ClN2O2S
• Molecular Mass: 278.79876
• Monoisotopic Mass: 278.08557654
• SMILES: S(=O)(=O)(NC(C)C)Cc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)CS(=O)(=O)NC(C)C.Cl
• InChI: InChI=1S/C11H18N2O2S.ClH/c1-9(2)13-16(14,15)8-11-5-3-10(7-12)4-6-11;/h3-6,9,13H,7-8,12H2,1-2H3;1H
• InChIKey: QEVXKMPREHYGPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)phenyl]-N-(propan-2-yl)methanesulfonamide hydrochloride
• IUPAC Traditional name: 1-[4-(aminomethyl)phenyl]-N-isopropylmethanesulfonamide hydrochloride
• Synonyms: 1-[4-(aminomethyl)phenyl]-N-isopropylmethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD08245263
• PubChem SID: 164308078
• PubChem CID: 16297684

CALCULATED PROPERTIES

• Acid pKa: 11.793414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5233803
• LogD (pH = 7.4): -1.5819849
• Log P: 0.4642403
• Molar Refractivity: 65.3408 cm^3
• Polarizability: 26.363283 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 0.57

Product Information

• Purity: 95%
• Salt Data: HCl