1-[4-(2-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one

• ChemBase ID: 121433
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(C(=O)C(C)C)CCN(c2c(N)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1N)C(C)C
• InChI: InChI=1S/C14H21N3O/c1-11(2)14(18)17-9-7-16(8-10-17)13-6-4-3-5-12(13)15/h3-6,11H,7-10,15H2,1-2H3
• InChIKey: ZMTQMFWVXZMCGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
• IUPAC Traditional name: 1-[4-(2-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
• Synonyms: 1-(4-(2-aminophenyl)piperazin-1-yl)-2-methylpropan-1-one

Database IDs

• PubChem SID: 162215786
• PubChem CID: 942074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5516316
• LogD (pH = 7.4): 1.5696648
• Log P: 1.5698998
• Molar Refractivity: 74.7097 cm^3
• Polarizability: 27.819584 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true