2-methoxy-5-(4-methylpiperazine-1-carbonyl)aniline

• ChemBase ID: 264888
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1N)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C13H19N3O2/c1-15-5-7-16(8-6-15)13(17)10-3-4-12(18-2)11(14)9-10/h3-4,9H,5-8,14H2,1-2H3
• InChIKey: FZHHDWXAKBBOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(4-methylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 2-methoxy-5-(4-methylpiperazine-1-carbonyl)aniline
• Synonyms: 2-methoxy-5-[(4-methylpiperazin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD09043262
• PubChem SID: 164320798
• PubChem CID: 16770969

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2987757
• LogD (pH = 7.4): 0.008576559
• Log P: 0.1317606
• Molar Refractivity: 72.1435 cm^3
• Polarizability: 26.828796 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.746

Product Information

• Purity: 95%