[6-(4-phenylpiperazin-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 286259
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2ncc(cc2)CN)CCN(CC1)c1ccccc1
• Canonical SMILES: NCc1ccc(nc1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4/c17-12-14-6-7-16(18-13-14)20-10-8-19(9-11-20)15-4-2-1-3-5-15/h1-7,13H,8-12,17H2
• InChIKey: KHCQCDYQQHCGJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(4-phenylpiperazin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(4-phenylpiperazin-1-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(4-phenylpiperazin-1-yl)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09808062
• PubChem SID: 180671790
• PubChem CID: 20120873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6775584
• LogD (pH = 7.4): 0.4586951
• Log P: 2.322083
• Molar Refractivity: 83.6652 cm^3
• Polarizability: 31.324005 Å^3
• Polar Surface Area: 45.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.594

Product Information

• Purity: 95%