N-(3-aminopropyl)-N-methylethane-1-sulfonamide hydrochloride

• ChemBase ID: 257655
• Molecular Formular: C6H17ClN2O2S
• Molecular Mass: 216.72938
• Monoisotopic Mass: 216.06992647
• SMILES: S(=O)(=O)(N(CCCN)C)CC.Cl
• Canonical SMILES: NCCCN(S(=O)(=O)CC)C.Cl
• InChI: InChI=1S/C6H16N2O2S.ClH/c1-3-11(9,10)8(2)6-4-5-7;/h3-7H2,1-2H3;1H
• InChIKey: KSQIFJBLQIVOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-N-methylethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(3-aminopropyl)-N-methylethanesulfonamide hydrochloride
• Synonyms: N-(3-aminopropyl)-N-methylethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11505514
• PubChem SID: 164313565
• PubChem CID: 42950069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.32439
• LogD (pH = 7.4): -3.5993352
• Log P: -1.3159243
• Molar Refractivity: 45.5479 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

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.0040

Product Information

• Purity: 95%