2-[1-(pyridin-4-yl)piperidin-4-yl]ethan-1-amine

• ChemBase ID: 246389
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: N1(c2ccncc2)CCC(CC1)CCN
• Canonical SMILES: NCCC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C12H19N3/c13-6-1-11-4-9-15(10-5-11)12-2-7-14-8-3-12/h2-3,7-8,11H,1,4-6,9-10,13H2
• InChIKey: UMDLIABIZYDUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyridin-4-yl)piperidin-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[1-(pyridin-4-yl)piperidin-4-yl]ethanamine
• Synonyms: 2-[1-(pyridin-4-yl)piperidin-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD16806706
• PubChem SID: 164302299
• PubChem CID: 22027821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1048567
• LogD (pH = 7.4): -2.53792
• Log P: 0.90201074
• Molar Refractivity: 63.2075 cm^3
• Polarizability: 24.264456 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Product Information

• Purity: 95%