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

• ChemBase ID: 271347
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CCC(CC1)CN)CCO
• Canonical SMILES: OCCN1CCC(CC1)CN
• InChI: InChI=1S/C8H18N2O/c9-7-8-1-3-10(4-2-8)5-6-11/h8,11H,1-7,9H2
• InChIKey: VKMYXOQRUXXUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21168-72-9
• MDL Number: MFCD06637707
• PubChem SID: 164327257
• PubChem CID: 7330476

CALCULATED PROPERTIES

• Acid pKa: 15.59326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.1849813
• LogD (pH = 7.4): -5.3583746
• Log P: -0.828154
• Molar Refractivity: 46.4802 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.693

Product Information

• Purity: 95%; 95+%