2-(4-benzylpiperazin-1-yl)pyridin-3-amine

• ChemBase ID: 48516
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2ncccc2N)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Nc1cccnc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4/c17-15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13,17H2
• InChIKey: KOQUBJBSRNMBSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)pyridin-3-amine
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)pyridin-3-amine
• Synonyms: 2-(4-Benzyl-1-piperazinyl)-3-pyridinylamine

Database IDs

• MDL Number: MFCD08692316
• PubChem SID: 162053279
• PubChem CID: 19627767

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4328494
• LogD (pH = 7.4): 1.6638095
• Log P: 2.2007415
• Molar Refractivity: 84.0063 cm^3
• Polarizability: 31.326174 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false