4-(diethylamino)-2-methoxybenzaldehyde

• ChemBase ID: 12961
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1c(cc(c(c1)C=O)OC)N(CC)CC
• Canonical SMILES: CCN(c1ccc(c(c1)OC)C=O)CC
• InChI: InChI=1S/C12H17NO2/c1-4-13(5-2)11-7-6-10(9-14)12(8-11)15-3/h6-9H,4-5H2,1-3H3
• InChIKey: FJBDMJZBYSCLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)-2-methoxybenzaldehyde
• IUPAC Traditional name: 4-(diethylamino)-2-methoxybenzaldehyde
• Synonyms: 4-(Diethylamino)-2-methoxybenzaldehyde; 4-Diethylamino-2-methoxy-benzaldehyde; 4-Diethylamino-2-methoxybenzaldehyde

Database IDs

• CAS Number: 55586-68-0
• MDL Number: MFCD02277405
• PubChem SID: 160976268
• PubChem CID: 780883

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3461227
• LogD (pH = 7.4): 2.349691
• Log P: 2.3497367
• Molar Refractivity: 63.031 cm^3
• Polarizability: 23.243788 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%