2-{4-[3-(aminomethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 48449
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: c1(N2CCN(CC2)CCO)c(CN)cccn1
• Canonical SMILES: OCCN1CCN(CC1)c1ncccc1CN
• InChI: InChI=1S/C12H20N4O/c13-10-11-2-1-3-14-12(11)16-6-4-15(5-7-16)8-9-17/h1-3,17H,4-10,13H2
• InChIKey: QFFMYLHUNLXQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(aminomethyl)pyridin-2-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[3-(aminomethyl)pyridin-2-yl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[3-(Aminomethyl)-2-pyridinyl]-1-piperazinyl}-1-ethanol

Database IDs

• MDL Number: MFCD12437586
• PubChem SID: 162053212
• PubChem CID: 43574338

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.831847
• LogD (pH = 7.4): -1.837369
• Log P: -0.2591392
• Molar Refractivity: 69.459 cm^3
• Polarizability: 26.398207 Å^3
• Polar Surface Area: 65.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false