5-[(dimethylamino)methyl]-2-ethoxybenzaldehyde

• ChemBase ID: 15461
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(ccc(c1)CN(C)C)OCC)C=O
• Canonical SMILES: CCOc1ccc(cc1C=O)CN(C)C
• InChI: InChI=1S/C12H17NO2/c1-4-15-12-6-5-10(8-13(2)3)7-11(12)9-14/h5-7,9H,4,8H2,1-3H3
• InChIKey: RFYIHQCJXTXTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(dimethylamino)methyl]-2-ethoxybenzaldehyde
• IUPAC Traditional name: 5-[(dimethylamino)methyl]-2-ethoxybenzaldehyde
• Synonyms: 5-[(Dimethylamino)methyl]-2-ethoxybenzaldehyde

Database IDs

• MDL Number: MFCD06247032
• PubChem SID: 160978768
• PubChem CID: 6496945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45512998
• LogD (pH = 7.4): 1.2766998
• Log P: 1.8262817
• Molar Refractivity: 62.3965 cm^3
• Polarizability: 23.629778 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