4-[4-(dimethylamino)butoxy]benzaldehyde

• ChemBase ID: 124550
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: O=Cc1ccc(cc1)OCCCCN(C)C
• Canonical SMILES: O=Cc1ccc(cc1)OCCCCN(C)C
• InChI: InChI=1S/C13H19NO2/c1-14(2)9-3-4-10-16-13-7-5-12(11-15)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: WJQBEHIQCILWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218903
• PubChem CID: 21421621

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3114619
• LogD (pH = 7.4): -0.232447
• Log P: 2.124044
• Molar Refractivity: 66.6343 cm^3
• Polarizability: 25.475813 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds