2-[1-(benzenesulfonyl)piperidin-4-yl]ethan-1-amine hydrochloride

• ChemBase ID: 37821
• Molecular Formular: C13H21ClN2O2S
• Molecular Mass: 304.83604
• Monoisotopic Mass: 304.1012266
• SMILES: C1CN(CCC1CCN)S(=O)(=O)c1ccccc1.Cl
• Canonical SMILES: NCCC1CCN(CC1)S(=O)(=O)c1ccccc1.Cl
• InChI: InChI=1S/C13H20N2O2S.ClH/c14-9-6-12-7-10-15(11-8-12)18(16,17)13-4-2-1-3-5-13;/h1-5,12H,6-11,14H2;1H
• InChIKey: OOFUVKMPQJEBTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(benzenesulfonyl)piperidin-4-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[1-(benzenesulfonyl)piperidin-4-yl]ethanamine hydrochloride
• Synonyms: {2-[1-(Phenylsulfonyl)piperidin-4-yl]ethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD12028330
• PubChem SID: 161001128
• PubChem CID: 46737023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9587932
• LogD (pH = 7.4): -1.5340139
• Log P: 1.0650222
• Molar Refractivity: 72.8871 cm^3
• Polarizability: 29.28725 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false