4-(propan-2-yloxy)-3-(pyrrolidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 61964
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: c1(c(OC(C)C)ccc(c1)C=O)CN1CCCC1
• Canonical SMILES: O=Cc1ccc(c(c1)CN1CCCC1)OC(C)C
• InChI: InChI=1S/C15H21NO2/c1-12(2)18-15-6-5-13(11-17)9-14(15)10-16-7-3-4-8-16/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
• InChIKey: KWOPYDHXAZUUOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-isopropoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
• Synonyms: 4-Isopropoxy-3-pyrrolidin-1-ylmethyl-benzaldehyde

Database IDs

• MDL Number: MFCD03180294
• PubChem SID: 162027703
• PubChem CID: 25766921

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7191667
• LogD (pH = 7.4): 2.3293242
• Log P: 2.6486542
• Molar Refractivity: 74.3563 cm^3
• Polarizability: 28.426 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