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

• ChemBase ID: 18600
• Molecular Formular: C12H21Cl2N3O
• Molecular Mass: 294.22064
• Monoisotopic Mass: 293.10616767
• SMILES: N1(c2ccc(N)cc2)CCN(CC1)CCO.Cl.Cl
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C12H19N3O.2ClH/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16;;/h1-4,16H,5-10,13H2;2*1H
• InChIKey: HDCSGADNCQRGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-aminophenyl)piperazin-1-yl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[4-(4-aminophenyl)piperazin-1-yl]ethanol dihydrochloride
• Synonyms: 2-(4-(4-aminophenyl)piperazin-1-yl)ethanol dihydrochloride; 2-[4-(4-Amino-phenyl)-piperazin-1-yl]-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD08686835
• PubChem SID: 160981907
• PubChem CID: 16418581

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2604406
• LogD (pH = 7.4): -0.18527003
• Log P: 0.4093813
• Molar Refractivity: 67.5294 cm^3
• Polarizability: 25.072962 Å^3
• Polar Surface Area: 52.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl