4-(4-methylpiperazine-1-carbonyl)aniline

• ChemBase ID: 123736
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(N1CCN(CC1)C)c1ccc(N)cc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H17N3O/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9,13H2,1H3
• InChIKey: WTBSUAXLZLAHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazine-1-carbonyl)aniline
• IUPAC Traditional name: 4-(4-methylpiperazine-1-carbonyl)aniline
• Synonyms: (4-aminophenyl)(4-methylpiperazin-1-yl)methanone; 4-[(4-methylpiperazin-1-yl)carbonyl]aniline

Database IDs

• CAS Number: 55121-99-8
• MDL Number: MFCD00973892
• PubChem SID: 162218089
• PubChem CID: 231408

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1489666
• LogD (pH = 7.4): 0.16431622
• Log P: 0.28943187
• Molar Refractivity: 65.6803 cm^3
• Polarizability: 24.302944 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%; 95+%