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

• ChemBase ID: 18073
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2cc(c(cc2)C=O)OCC)CCCC1
• Canonical SMILES: CCOc1cc(ccc1C=O)N1CCCC1
• InChI: InChI=1S/C13H17NO2/c1-2-16-13-9-12(6-5-11(13)10-15)14-7-3-4-8-14/h5-6,9-10H,2-4,7-8H2,1H3
• InChIKey: LNRKGHTUBSKKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07791532
• PubChem SID: 160981380
• PubChem CID: 6500384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.398016
• LogD (pH = 7.4): 2.3987172
• Log P: 2.3987262
• Molar Refractivity: 65.8234 cm^3
• Polarizability: 24.356562 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false