1-amino-3-(4-benzylpiperazin-1-yl)propan-2-ol trihydrochloride

• ChemBase ID: 13895
• Molecular Formular: C14H26Cl3N3O
• Molecular Mass: 358.73474
• Monoisotopic Mass: 357.11414551
• SMILES: N1(Cc2ccccc2)CCN(CC1)CC(CN)O.Cl.Cl.Cl
• Canonical SMILES: NCC(CN1CCN(CC1)Cc1ccccc1)O.Cl.Cl.Cl
• InChI: InChI=1S/C14H23N3O.3ClH/c15-10-14(18)12-17-8-6-16(7-9-17)11-13-4-2-1-3-5-13;;;/h1-5,14,18H,6-12,15H2;3*1H
• InChIKey: OHAFANPVLLKDPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(4-benzylpiperazin-1-yl)propan-2-ol trihydrochloride
• IUPAC Traditional name: 1-amino-3-(4-benzylpiperazin-1-yl)propan-2-ol trihydrochloride
• Synonyms: 1-Amino-3-(4-benzylpiperazin-1-yl)propan-2-ol trihydrochloride

Database IDs

• MDL Number: MFCD00595810
• PubChem SID: 160977202
• PubChem CID: 45074859

CALCULATED PROPERTIES

• Acid pKa: 14.533105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.1134443
• LogD (pH = 7.4): -2.4624646
• Log P: 0.33444342
• Molar Refractivity: 74.5631 cm^3
• Polarizability: 29.54494 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