3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline

• ChemBase ID: 263437
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2ncccc2)CCN(Cc2cc(N)ccc2)CC1
• Canonical SMILES: Nc1cccc(c1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C16H20N4/c17-15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)16-6-1-2-7-18-16/h1-7,12H,8-11,13,17H2
• InChIKey: RDGHQHDGHYUYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline
• IUPAC Traditional name: 3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline
• Synonyms: 3-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}aniline

Database IDs

• MDL Number: MFCD09804080
• PubChem SID: 164319347
• PubChem CID: 20116903

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34361675
• LogD (pH = 7.4): 1.5644265
• Log P: 2.2007415
• Molar Refractivity: 84.0063 cm^3
• Polarizability: 31.325499 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 1.706

Product Information

• Purity: 95%