3-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 31796
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(CCOc2cc(C=O)ccc2)CCCC1
• Canonical SMILES: O=Cc1cccc(c1)OCCN1CCCC1
• InChI: InChI=1S/C13H17NO2/c15-11-12-4-3-5-13(10-12)16-9-8-14-6-1-2-7-14/h3-5,10-11H,1-2,6-9H2
• InChIKey: NBHXDQSTKBOKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-[2-(pyrrolidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-(2-Pyrrolidin-1-yl-ethoxy)-benzaldehyde

Database IDs

• CAS Number: 186190-91-0
• MDL Number: MFCD09675045
• PubChem SID: 160995103
• PubChem CID: 10775244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6429833
• LogD (pH = 7.4): 1.1305181
• Log P: 1.9525189
• Molar Refractivity: 64.6653 cm^3
• Polarizability: 24.744492 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