2-[3-(aminomethyl)piperidin-1-yl]ethan-1-ol

• ChemBase ID: 306943
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(CC(CN)CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CN
• InChI: InChI=1S/C8H18N2O/c9-6-8-2-1-3-10(7-8)4-5-11/h8,11H,1-7,9H2
• InChIKey: MCPMDMYEWWAVSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)piperidin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(aminomethyl)piperidin-1-yl]ethanol
• Synonyms: 2-[3-(aminomethyl)piperidin-1-yl]ethanol

Database IDs

• CAS Number: 915921-37-8
• MDL Number: MFCD07643227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.672055
• LogD (pH = 7.4): -4.514104
• Log P: -0.78659725
• Molar Refractivity: 46.3814 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 49.49 Å^2