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

• ChemBase ID: 30203
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: c1(CN2CCCC2)c(ccc(c1)C=O)OCCC
• Canonical SMILES: CCCOc1ccc(cc1CN1CCCC1)C=O
• InChI: InChI=1S/C15H21NO2/c1-2-9-18-15-6-5-13(12-17)10-14(15)11-16-7-3-4-8-16/h5-6,10,12H,2-4,7-9,11H2,1H3
• InChIKey: MPNNQGFQYNPFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-propoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• Synonyms: 4-Propoxy-3-pyrrolidin-1-ylmethyl-benzaldehyde

Database IDs

• MDL Number: MFCD03180293
• PubChem SID: 160993510
• PubChem CID: 18523923

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7642654
• LogD (pH = 7.4): 2.401166
• Log P: 2.7546015
• Molar Refractivity: 74.4615 cm^3
• Polarizability: 28.426147 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false