4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline

• ChemBase ID: 263374
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(N)cc2)CC1
• Canonical SMILES: Nc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C16H20N4/c17-15-6-4-14(5-7-15)13-19-9-11-20(12-10-19)16-3-1-2-8-18-16/h1-8H,9-13,17H2
• InChIKey: ALWICBCNMAZLTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline
• IUPAC Traditional name: 4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline
• Synonyms: 4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline

Database IDs

• MDL Number: MFCD09806932
• PubChem SID: 164319284
• PubChem CID: 20113257

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27839667
• LogD (pH = 7.4): 1.6184511
• Log P: 2.2007415
• Molar Refractivity: 84.0063 cm^3
• Polarizability: 31.32546 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%