N-(3-aminopropyl)-N-ethylmethanesulfonamide

• ChemBase ID: 261405
• Molecular Formular: C6H16N2O2S
• Molecular Mass: 180.26844
• Monoisotopic Mass: 180.09324876
• SMILES: S(=O)(=O)(N(CCCN)CC)C
• Canonical SMILES: NCCCN(S(=O)(=O)C)CC
• InChI: InChI=1S/C6H16N2O2S/c1-3-8(6-4-5-7)11(2,9)10/h3-7H2,1-2H3
• InChIKey: WUAVCOQSSHQHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09037312
• PubChem SID: 164317315
• PubChem CID: 23010540

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4765787
• LogD (pH = 7.4): -3.7515194
• Log P: -1.4681135
• Molar Refractivity: 45.4241 cm^3
• Polarizability: 18.648598 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0040

Product Information

• Purity: 95%