N-[3-(methylamino)propyl]methanesulfonamide

• ChemBase ID: 242444
• Molecular Formular: C5H14N2O2S
• Molecular Mass: 166.24186
• Monoisotopic Mass: 166.0775987
• SMILES: S(=O)(=O)(NCCCNC)C
• Canonical SMILES: CNCCCNS(=O)(=O)C
• InChI: InChI=1S/C5H14N2O2S/c1-6-4-3-5-7-10(2,8)9/h6-7H,3-5H2,1-2H3
• InChIKey: GAJCJOSSTFUZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylamino)propyl]methanesulfonamide
• IUPAC Traditional name: N-[3-(methylamino)propyl]methanesulfonamide
• Synonyms: N-[3-(methylamino)propyl]methanesulfonamide

Database IDs

• MDL Number: MFCD12085389
• PubChem SID: 164298354
• PubChem CID: 23573809

CALCULATED PROPERTIES

• Molar Refractivity: 40.5534 cm^3
• Polarizability: 16.818632 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.997409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8452387
• LogD (pH = 7.4): -4.3300805
• Log P: -1.7415775

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.621

Product Information

• Purity: 95%