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

• ChemBase ID: 261945
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(C(=O)Cc2ccc(N)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H19N3O/c1-15-6-8-16(9-7-15)13(17)10-11-2-4-12(14)5-3-11/h2-5H,6-10,14H2,1H3
• InChIKey: AJGWCRWPCTVETH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045412
• PubChem SID: 164317855
• PubChem CID: 16773079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3780826
• LogD (pH = 7.4): 0.087171964
• Log P: 0.26959726
• Molar Refractivity: 69.7317 cm^3
• Polarizability: 26.362888 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%