4-[2-(pyrrolidin-1-yl)ethoxy]benzonitrile

• ChemBase ID: 273151
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: N#Cc1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C13H16N2O/c14-11-12-3-5-13(6-4-12)16-10-9-15-7-1-2-8-15/h3-6H,1-2,7-10H2
• InChIKey: CDIZHIFLNQNLOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrrolidin-1-yl)ethoxy]benzonitrile
• IUPAC Traditional name: 4-[2-(pyrrolidin-1-yl)ethoxy]benzonitrile
• Synonyms: 4-[2-(pyrrolidin-1-yl)ethoxy]benzonitrile

Database IDs

• MDL Number: MFCD09705435
• PubChem SID: 164329061
• PubChem CID: 20986021

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0243325
• LogD (pH = 7.4): 0.63129586
• Log P: 2.0961127
• Molar Refractivity: 63.8029 cm^3
• Polarizability: 24.68418 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%