3-(4-benzylpiperazin-1-yl)propanimidamide trihydrochloride

• ChemBase ID: 272508
• Molecular Formular: C14H25Cl3N4
• Molecular Mass: 355.7341
• Monoisotopic Mass: 354.11447986
• SMILES: N1(Cc2ccccc2)CCN(CCC(=N)N)CC1.Cl.Cl.Cl
• Canonical SMILES: NC(=N)CCN1CCN(CC1)Cc1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C14H22N4.3ClH/c15-14(16)6-7-17-8-10-18(11-9-17)12-13-4-2-1-3-5-13;;;/h1-5H,6-12H2,(H3,15,16);3*1H
• InChIKey: WRZRZBZRJSQTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperazin-1-yl)propanimidamide trihydrochloride
• IUPAC Traditional name: 3-(4-benzylpiperazin-1-yl)propanimidamide trihydrochloride
• Synonyms: 3-(4-benzylpiperazin-1-yl)propanimidamide trihydrochloride

Database IDs

• MDL Number: MFCD09260590
• PubChem SID: 164328418
• PubChem CID: 42614582

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.390999
• LogD (pH = 7.4): -2.6181998
• Log P: 0.73964375
• Molar Refractivity: 85.8511 cm^3
• Polarizability: 29.265577 Å^3
• Polar Surface Area: 56.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%