N-(3-aminopropyl)-N-methylmethanesulfonamide

• ChemBase ID: 257339
• Molecular Formular: C5H14N2O2S
• Molecular Mass: 166.24186
• Monoisotopic Mass: 166.0775987
• SMILES: S(=O)(=O)(N(CCCN)C)C
• Canonical SMILES: NCCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C5H14N2O2S/c1-7(5-3-4-6)10(2,8)9/h3-6H2,1-2H3
• InChIKey: CXRSTZVOJUPENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-methylmethanesulfonamide
• IUPAC Traditional name: N-(3-aminopropyl)-N-methylmethanesulfonamide
• Synonyms: N-(3-aminopropyl)-N-methylmethanesulfonamide

Database IDs

• MDL Number: MFCD09037311
• PubChem SID: 164313249
• PubChem CID: 23010539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.833387
• LogD (pH = 7.4): -4.1083326
• Log P: -1.8249215
• Molar Refractivity: 40.6755 cm^3
• Polarizability: 16.818632 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.533

Product Information

• Purity: 95%