2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 285879
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(C(=O)Cc2cc(N)ccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C13H19N3O/c1-15-5-7-16(8-6-15)13(17)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10,14H2,1H3
• InChIKey: RFANESSELBIJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
• Synonyms: 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10019024
• PubChem SID: 180671410
• PubChem CID: 28689685

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3431444
• LogD (pH = 7.4): 0.097883895
• Log P: 0.26959726
• Molar Refractivity: 69.7317 cm^3
• Polarizability: 26.36292 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%