2-(4-aminophenyl)-1-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 235562
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(C(=O)Cc2ccc(N)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C14H21N3O/c1-2-16-7-9-17(10-8-16)14(18)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11,15H2,1H3
• InChIKey: FZSDTJTUOMPSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(4-ethylpiperazin-1-yl)ethanone
• Synonyms: 2-(4-aminophenyl)-1-(4-ethylpiperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD09727867
• PubChem SID: 164291472
• PubChem CID: 16781171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2843552
• LogD (pH = 7.4): 0.33029246
• Log P: 0.6264052
• Molar Refractivity: 74.4803 cm^3
• Polarizability: 28.205923 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%