3-amino-1-(4-phenylpiperazin-1-yl)propan-1-one dihydrochloride

• ChemBase ID: 124436
• Molecular Formular: C13H21Cl2N3O
• Molecular Mass: 306.23134
• Monoisotopic Mass: 305.10616767
• SMILES: N1(C(=O)CCN)CCN(CC1)c1ccccc1.Cl.Cl
• Canonical SMILES: NCCC(=O)N1CCN(CC1)c1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H19N3O.2ClH/c14-7-6-13(17)16-10-8-15(9-11-16)12-4-2-1-3-5-12;;/h1-5H,6-11,14H2;2*1H
• InChIKey: ZAXLHOSFYKAZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-phenylpiperazin-1-yl)propan-1-one dihydrochloride
• IUPAC Traditional name: 3-amino-1-(4-phenylpiperazin-1-yl)propan-1-one dihydrochloride
• Synonyms: 3-amino-1-(4-phenylpiperazin-1-yl)propan-1-one dihydrochloride

Database IDs

• PubChem SID: 162218789
• PubChem CID: 51051994

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4695117
• LogD (pH = 7.4): -1.2431735
• Log P: 0.4681865
• Molar Refractivity: 68.867 cm^3
• Polarizability: 26.365038 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl