4-[4-(pyridin-2-yl)piperazine-1-carbonyl]aniline

• ChemBase ID: 41744
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: C(=O)(N1CCN(c2ncccc2)CC1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C16H18N4O/c17-14-6-4-13(5-7-14)16(21)20-11-9-19(10-12-20)15-3-1-2-8-18-15/h1-8H,9-12,17H2
• InChIKey: MMRVFMRIJLTGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyridin-2-yl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: 4-[4-(pyridin-2-yl)piperazine-1-carbonyl]aniline
• Synonyms: (4-Aminophenyl)[4-(2-pyridinyl)piperazino]-methanone; (4-Aminophenyl)[4-(pyridin-2-yl)piperazin-1-yl]methanone; 4-[(4-Pyridin-2-ylpiperazin-1-yl)carbonyl]aniline; (4-aminophenyl)[4-(2-pyridinyl)piperazino]methanone

Database IDs

• MDL Number: MFCD06659555
• PubChem SID: 162046507
• PubChem CID: 2764091

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6874454
• LogD (pH = 7.4): 1.5153652
• Log P: 1.5573372
• Molar Refractivity: 84.3354 cm^3
• Polarizability: 30.77132 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 °C; 138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%