2-(1-methanesulfonylpiperidin-4-yl)ethan-1-amine hydrochloride

• ChemBase ID: 62514
• Molecular Formular: C8H19ClN2O2S
• Molecular Mass: 242.76666
• Monoisotopic Mass: 242.08557654
• SMILES: S(=O)(=O)(N1CCC(CC1)CCN)C.Cl
• Canonical SMILES: NCCC1CCN(CC1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H18N2O2S.ClH/c1-13(11,12)10-6-3-8(2-5-9)4-7-10;/h8H,2-7,9H2,1H3;1H
• InChIKey: ZRYPMESIEWQDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methanesulfonylpiperidin-4-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(1-methanesulfonylpiperidin-4-yl)ethanamine hydrochloride
• Synonyms: 2-(1-Methanesulfonyl-piperidin-4-yl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD09455630
• PubChem SID: 162028253
• PubChem CID: 17221544

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0733194
• LogD (pH = 7.4): -3.64854
• Log P: -1.0495039
• Molar Refractivity: 52.7381 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false