4-(1-benzylpyrrolidin-3-yl)pyridine

• ChemBase ID: 806342
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: n1ccc(cc1)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)c1ccncc1
• InChI: InChI=1S/C16H18N2/c1-2-4-14(5-3-1)12-18-11-8-16(13-18)15-6-9-17-10-7-15/h1-7,9-10,16H,8,11-13H2
• InChIKey: YRPAMRAMUWHMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzylpyrrolidin-3-yl)pyridine
• IUPAC Traditional name: 4-(1-benzylpyrrolidin-3-yl)pyridine
• Synonyms: 4-(1-BENZYL-PYRROLIDIN-3-YL)-PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.84852546
• LogD (pH = 7.4): 0.5041904
• Log P: 2.6015444
• Molar Refractivity: 74.5514 cm^3
• Polarizability: 29.003632 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%