2-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 18744
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(CCOc2c(C=O)cccc2)CCCC1
• Canonical SMILES: O=Cc1ccccc1OCCN1CCCC1
• InChI: InChI=1S/C13H17NO2/c15-11-12-5-1-2-6-13(12)16-10-9-14-7-3-4-8-14/h1-2,5-6,11H,3-4,7-10H2
• InChIKey: NGJNGIWUXGFOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05832990
• PubChem SID: 160982051
• PubChem CID: 6504227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5538659
• LogD (pH = 7.4): 1.2142965
• Log P: 1.9525189
• Molar Refractivity: 64.6653 cm^3
• Polarizability: 24.746428 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false