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

• ChemBase ID: 255949
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(CCOc2ccc(C=O)cc2)CCCC1
• Canonical SMILES: O=Cc1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C13H17NO2/c15-11-12-3-5-13(6-4-12)16-10-9-14-7-1-2-8-14/h3-6,11H,1-2,7-10H2
• InChIKey: BBPDRNOYMGEXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26116-47-2
• MDL Number: MFCD05148427
• PubChem SID: 164311859
• PubChem CID: 976844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.64407164
• LogD (pH = 7.4): 1.1294618
• Log P: 1.9525189
• Molar Refractivity: 64.6653 cm^3
• Polarizability: 24.743874 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%