2-{1-[5-(aminomethyl)pyridin-2-yl]piperidin-2-yl}ethan-1-ol

• ChemBase ID: 259467
• Molecular Formular: C13H21N3O
• Molecular Mass: 235.32534
• Monoisotopic Mass: 235.16846231
• SMILES: N1(c2ncc(cc2)CN)C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1c1ccc(cn1)CN
• InChI: InChI=1S/C13H21N3O/c14-9-11-4-5-13(15-10-11)16-7-2-1-3-12(16)6-8-17/h4-5,10,12,17H,1-3,6-9,14H2
• InChIKey: FBNWJFRXSWNVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(aminomethyl)pyridin-2-yl]piperidin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[5-(aminomethyl)pyridin-2-yl]piperidin-2-yl}ethanol
• Synonyms: 2-{1-[5-(aminomethyl)pyridin-2-yl]piperidin-2-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD09741368
• PubChem SID: 164315377
• PubChem CID: 16794543

CALCULATED PROPERTIES

• Acid pKa: 15.923359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1327772
• LogD (pH = 7.4): -0.9993009
• Log P: 0.86383414
• Molar Refractivity: 70.0865 cm^3
• Polarizability: 26.71315 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.979

Product Information

• Purity: 95%