[1-(ethanesulfonyl)propan-2-yl](methyl)amine hydrochloride

• ChemBase ID: 274249
• Molecular Formular: C6H16ClNO2S
• Molecular Mass: 201.71474
• Monoisotopic Mass: 201.05902744
• SMILES: S(=O)(=O)(CC(NC)C)CC.Cl
• Canonical SMILES: CNC(CS(=O)(=O)CC)C.Cl
• InChI: InChI=1S/C6H15NO2S.ClH/c1-4-10(8,9)5-6(2)7-3;/h6-7H,4-5H2,1-3H3;1H
• InChIKey: NZBSUGRNRISXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(ethanesulfonyl)propan-2-yl](methyl)amine hydrochloride
• IUPAC Traditional name: [1-(ethanesulfonyl)propan-2-yl](methyl)amine hydrochloride
• Synonyms: [1-(ethanesulfonyl)propan-2-yl](methyl)amine hydrochloride

Database IDs

• MDL Number: MFCD18838764
• PubChem SID: 164330159
• PubChem CID: 54593089

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5002966
• LogD (pH = 7.4): -1.8913206
• Log P: -0.58761376
• Molar Refractivity: 41.8452 cm^3
• Polarizability: 17.496235 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): -0.499

Product Information

• Purity: 95%