2-amino-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one

• ChemBase ID: 239415
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: C(=O)(N1CCN(CC1)CC)C(Cc1ccccc1)N
• Canonical SMILES: CCN1CCN(CC1)C(=O)C(Cc1ccccc1)N
• InChI: InChI=1S/C15H23N3O/c1-2-17-8-10-18(11-9-17)15(19)14(16)12-13-6-4-3-5-7-13/h3-7,14H,2,8-12,16H2,1H3
• InChIKey: JHRGPFIZYCKFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one
• IUPAC Traditional name: 2-amino-1-(4-ethylpiperazin-1-yl)-3-phenylpropan-1-one
• Synonyms: 1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-amine

Database IDs

• MDL Number: MFCD01475901
• PubChem SID: 164295325
• PubChem CID: 4868369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.839681
• LogD (pH = 7.4): 0.09615655
• Log P: 0.9219521
• Molar Refractivity: 77.5306 cm^3
• Polarizability: 30.442862 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.762

Product Information

• Purity: 95%