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

• ChemBase ID: 123612
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C12H16ClN3O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7,14H2,1H3
• InChIKey: NDEZLXPXQLZUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4-methylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 2-chloro-5-(4-methylpiperazine-1-carbonyl)aniline
• Synonyms: (3-amino-4-chlorophenyl)(4-methylpiperazin-1-yl)methanone

Database IDs

• PubChem SID: 162217965
• PubChem CID: 16773181

CALCULATED PROPERTIES

• Acid pKa: 19.934122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5159068
• LogD (pH = 7.4): 0.7752459
• Log P: 0.89347655
• Molar Refractivity: 70.4851 cm^3
• Polarizability: 26.1946 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true