4-(piperazin-1-yl)aniline dihydrochloride

• ChemBase ID: 11060
• Molecular Formular: C10H17Cl2N3
• Molecular Mass: 250.16808
• Monoisotopic Mass: 249.07995292
• SMILES: N1(c2ccc(N)cc2)CCNCC1.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H15N3.2ClH/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;;/h1-4,12H,5-8,11H2;2*1H
• InChIKey: QSLLWMDOKXNNCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(piperazin-1-yl)aniline dihydrochloride
• Synonyms: 4-Piperazinoaniline dihydrochloride

Database IDs

• MDL Number: MFCD03131297
• PubChem SID: 160974367
• PubChem CID: 45074746

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8272436
• LogD (pH = 7.4): -0.8366402
• Log P: 0.7164354
• Molar Refractivity: 55.9424 cm^3
• Polarizability: 20.780043 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false