2-amino-1-(4-phenylpiperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 124440
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: N1(C(=O)CN)CCN(CC1)c1ccccc1.Cl.Cl
• Canonical SMILES: NCC(=O)N1CCN(CC1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c13-10-12(16)15-8-6-14(7-9-15)11-4-2-1-3-5-11;;/h1-5H,6-10,13H2;2*1H
• InChIKey: RVWQDMDKRKTAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-phenylpiperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-amino-1-(4-phenylpiperazin-1-yl)ethanone dihydrochloride
• Synonyms: 2-amino-1-(4-phenylpiperazin-1-yl)ethanone dihydrochloride

Database IDs

• PubChem SID: 162218793
• PubChem CID: 51051997

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2603629
• LogD (pH = 7.4): -0.5726761
• Log P: 0.23117375
• Molar Refractivity: 64.1676 cm^3
• Polarizability: 24.522541 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl