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

• ChemBase ID: 31334
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: N1(c2c(N)cccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1ccccc1N
• InChI: InChI=1S/C12H19N3O/c13-11-3-1-2-4-12(11)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2
• InChIKey: YZRHRBADADYIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 869946-18-9
• MDL Number: MFCD04971044
• PubChem SID: 160994641
• PubChem CID: 6485408

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7473673
• LogD (pH = 7.4): -0.0466208
• Log P: 0.4093813
• Molar Refractivity: 67.5294 cm^3
• Polarizability: 25.074596 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