3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde

• ChemBase ID: 18541
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(ccc(c1)C=O)OCC)CN(C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C)C)C=O
• InChI: InChI=1S/C12H17NO2/c1-4-15-12-6-5-10(9-14)7-11(12)8-13(2)3/h5-7,9H,4,8H2,1-3H3
• InChIKey: HDDOOOGDGTZSAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde
• Synonyms: 3-[(dimethylamino)methyl]-4-ethoxybenzaldehyde; 3-Dimethylaminomethyl-4-ethoxy-benzaldehyde

Database IDs

• CAS Number: 883549-69-7
• MDL Number: MFCD08144112
• PubChem SID: 160981848
• PubChem CID: 6484651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22892916
• LogD (pH = 7.4): 1.6526719
• Log P: 1.8262817
• Molar Refractivity: 62.3965 cm^3
• Polarizability: 23.627453 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false