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

• ChemBase ID: 814457
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: n1cc(ccc1)C1CN(CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(C1)c1cccnc1
• InChI: InChI=1S/C16H18N2/c1-2-5-14(6-3-1)12-18-10-8-16(13-18)15-7-4-9-17-11-15/h1-7,9,11,16H,8,10,12-13H2
• InChIKey: TZXWQOSUDSSVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzylpyrrolidin-3-yl)pyridine
• IUPAC Traditional name: 3-(1-benzylpyrrolidin-3-yl)pyridine
• Synonyms: 3-(1-benzylpyrrolidin-3-yl)pyridine

Database IDs

• CAS Number: 145105-05-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7923439
• LogD (pH = 7.4): 0.51604646
• Log P: 2.6015444
• Molar Refractivity: 74.5514 cm^3
• Polarizability: 29.00498 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%