2-[methyl(piperidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 271371
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1CCC(N(CCO)C)CC1
• Canonical SMILES: OCCN(C1CCNCC1)C
• InChI: InChI=1S/C8H18N2O/c1-10(6-7-11)8-2-4-9-5-3-8/h8-9,11H,2-7H2,1H3
• InChIKey: JLIYHWHUFAHROT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(piperidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(piperidin-4-yl)amino]ethanol
• Synonyms: 2-[methyl(piperidin-4-yl)amino]ethan-1-ol; 2-[methyl(piperidin-4-yl)amino]ethanol

Database IDs

• CAS Number: 864710-80-5
• MDL Number: MFCD09971200
• PubChem SID: 164327281
• PubChem CID: 28064309

CALCULATED PROPERTIES

• Acid pKa: 15.593301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.442791
• LogD (pH = 7.4): -4.2268267
• Log P: -0.85617435
• Molar Refractivity: 46.4368 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.785

Product Information

• Purity: 95%