4-(diethylamino)-2-ethoxybenzaldehyde

• ChemBase ID: 17826
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(cc(c(cc1)C=O)OCC)N(CC)CC
• Canonical SMILES: CCOc1cc(ccc1C=O)N(CC)CC
• InChI: InChI=1S/C13H19NO2/c1-4-14(5-2)12-8-7-11(10-15)13(9-12)16-6-3/h7-10H,4-6H2,1-3H3
• InChIKey: XPSLOHMBERQXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-2-ethoxybenzaldehyde
• IUPAC Traditional name: 4-(diethylamino)-2-ethoxybenzaldehyde
• Synonyms: 4-Diethylamino-2-ethoxy-benzaldehyde; 4-(diethylamino)-2-ethoxybenzaldehyde

Database IDs

• CAS Number: 61657-61-2
• MDL Number: MFCD03031991
• PubChem SID: 160981133
• PubChem CID: 958708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.702989
• LogD (pH = 7.4): 2.7064996
• Log P: 2.7065446
• Molar Refractivity: 67.7796 cm^3
• Polarizability: 25.086033 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