2-[4-(3-aminopropyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 18166
• Molecular Formular: C9H21N3O
• Molecular Mass: 187.28254
• Monoisotopic Mass: 187.16846231
• SMILES: N1(CCN(CC1)CCO)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)CCO
• InChI: InChI=1S/C9H21N3O/c10-2-1-3-11-4-6-12(7-5-11)8-9-13/h13H,1-10H2
• InChIKey: BQQVEASFNMRTBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-aminopropyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-aminopropyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(3-Amino-propyl)-piperazin-1-yl]-ethanol

Database IDs

• MDL Number: MFCD00090831
• PubChem SID: 160981473
• PubChem CID: 255283

CALCULATED PROPERTIES

• Acid pKa: 15.5931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.9385295
• LogD (pH = 7.4): -4.727315
• Log P: -1.389837
• Molar Refractivity: 55.1457 cm^3
• Polarizability: 21.777 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false