4-ethoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 31730
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c1(CN2CCCC2)c(ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1ccc(cc1CN1CCCC1)C=O
• InChI: InChI=1S/C14H19NO2/c1-2-17-14-6-5-12(11-16)9-13(14)10-15-7-3-4-8-15/h5-6,9,11H,2-4,7-8,10H2,1H3
• InChIKey: GPPGBBJURDTWNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-ethoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• Synonyms: 4-Ethoxy-3-pyrrolidin-1-ylmethyl-benzaldehyde

Database IDs

• MDL Number: MFCD10485427
• PubChem SID: 160995037
• PubChem CID: 24225578

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24155581
• LogD (pH = 7.4): 1.8785352
• Log P: 2.232079
• Molar Refractivity: 69.9375 cm^3
• Polarizability: 26.582493 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