1-[2-(aminomethyl)phenyl]-N-methylmethanesulfonamide hydrochloride

• ChemBase ID: 261257
• Molecular Formular: C9H15ClN2O2S
• Molecular Mass: 250.7456
• Monoisotopic Mass: 250.05427641
• SMILES: S(=O)(=O)(Cc1c(CN)cccc1)NC.Cl
• Canonical SMILES: NCc1ccccc1CS(=O)(=O)NC.Cl
• InChI: InChI=1S/C9H14N2O2S.ClH/c1-11-14(12,13)7-9-5-3-2-4-8(9)6-10;/h2-5,11H,6-7,10H2,1H3;1H
• InChIKey: KGLXQWDEXZEGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(aminomethyl)phenyl]-N-methylmethanesulfonamide hydrochloride
• IUPAC Traditional name: 1-[2-(aminomethyl)phenyl]-N-methylmethanesulfonamide hydrochloride
• Synonyms: [2-(aminomethyl)phenyl]-N-methylmethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD12912836
• PubChem SID: 164317167
• PubChem CID: 45791756

CALCULATED PROPERTIES

• Acid pKa: 11.030125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2420573
• LogD (pH = 7.4): -2.015365
• Log P: -0.39763904
• Molar Refractivity: 56.1734 cm^3
• Polarizability: 22.685812 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.318

Product Information

• Purity: 95%