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

• ChemBase ID: 13588
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: C1C(CCN(C1)C)NCCO
• Canonical SMILES: OCCNC1CCN(CC1)C
• InChI: InChI=1S/C8H18N2O/c1-10-5-2-8(3-6-10)9-4-7-11/h8-9,11H,2-7H2,1H3
• InChIKey: JOXBDJWQOVQCOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 942205-82-5
• MDL Number: MFCD04035516
• PubChem SID: 160976895
• PubChem CID: 3154447

CALCULATED PROPERTIES

• Acid pKa: 15.601767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.993115
• LogD (pH = 7.4): -3.7730176
• 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

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): -0.933

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%