2-[4-(dimethylamino)butoxy]benzaldehyde

• ChemBase ID: 124553
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(OCCCCN(C)C)cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCCCCN(C)C
• InChI: InChI=1S/C13H19NO2/c1-14(2)9-5-6-10-16-13-8-4-3-7-12(13)11-15/h3-4,7-8,11H,5-6,9-10H2,1-2H3
• InChIKey: GRMUCMCOGBSRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)butoxy]benzaldehyde
• IUPAC Traditional name: 2-[4-(dimethylamino)butoxy]benzaldehyde
• Synonyms: 2-(4-(dimethylamino)butoxy)benzaldehyde

Database IDs

• PubChem SID: 162218906
• PubChem CID: 21404644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1170638
• LogD (pH = 7.4): 0.43495426
• Log P: 2.124044
• Molar Refractivity: 66.6343 cm^3
• Polarizability: 25.47838 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true