1-[3-(aminomethyl)phenyl]-N-methylmethanesulfonamide hydrochloride

• ChemBase ID: 265974
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(Cc1cc(CN)ccc1)NC.Cl
• Canonical SMILES: NCc1cccc(c1)CS(=O)(=O)NC.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-11-14(12,13)7-9-4-2-3-8(5-9)6-10;/h2-5,11H,6-7,10H2,1H3;1H
• InChIKey: DTMJSGHIPKEQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209566
• PubChem SID: 164321884
• PubChem CID: 47002559

CALCULATED PROPERTIES

• Acid pKa: 11.248312
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2946687
• LogD (pH = 7.4): -2.337022
• Log P: -0.4423849
• Molar Refractivity: 56.1734 cm^3
• Polarizability: 22.68581 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): -0.268

Product Information

• Purity: 95%