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

• ChemBase ID: 268490
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(c2c(N)cccc2)CCN(CC1)CCc1ccncc1
• Canonical SMILES: Nc1ccccc1N1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C17H22N4/c18-16-3-1-2-4-17(16)21-13-11-20(12-14-21)10-7-15-5-8-19-9-6-15/h1-6,8-9H,7,10-14,18H2
• InChIKey: VVRLMBAHVDYVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622132
• PubChem SID: 164324400
• PubChem CID: 47003333

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6288576
• LogD (pH = 7.4): 1.2094848
• Log P: 1.8949451
• Molar Refractivity: 88.4478 cm^3
• Polarizability: 33.09384 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.413

Product Information

• Purity: 95%