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

• ChemBase ID: 274889
• Molecular Formular: C10H23N3O
• Molecular Mass: 201.30912
• Monoisotopic Mass: 201.18411237
• SMILES: N1(CCN(CC1)CCO)CCCCN
• Canonical SMILES: NCCCCN1CCN(CC1)CCO
• InChI: InChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2
• InChIKey: TUKFFSGMQJSJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-aminobutyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(4-aminobutyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(4-aminobutyl)piperazin-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD06446893
• PubChem SID: 164330799
• PubChem CID: 7138432

CALCULATED PROPERTIES

• Acid pKa: 15.5931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.9754167
• LogD (pH = 7.4): -4.8730416
• Log P: -0.8724744
• Molar Refractivity: 59.7903 cm^3
• Polarizability: 23.620146 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): -1.598

Product Information

• Purity: 95%