3-[(diethylamino)methyl]-4-methoxybenzaldehyde

• ChemBase ID: 18489
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(ccc(c1)C=O)OC)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(C=O)ccc1OC)CC
• InChI: InChI=1S/C13H19NO2/c1-4-14(5-2)9-12-8-11(10-15)6-7-13(12)16-3/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: NWINHGROAQWCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(diethylamino)methyl]-4-methoxybenzaldehyde
• IUPAC Traditional name: 3-[(diethylamino)methyl]-4-methoxybenzaldehyde
• Synonyms: 3-Diethylaminomethyl-4-methoxy-benzaldehyde; 3-[(diethylamino)methyl]-4-methoxybenzaldehyde

Database IDs

• CAS Number: 128501-82-6
• MDL Number: MFCD01822193
• PubChem SID: 160981796
• PubChem CID: 590897

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.05108562
• LogD (pH = 7.4): 1.7409961
• Log P: 2.1830895
• Molar Refractivity: 67.1451 cm^3
• Polarizability: 25.471294 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.671

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%