4-[2-(dimethylamino)ethoxy]-3-methoxybenzaldehyde

• ChemBase ID: 18760
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(ccc(c1)C=O)OCCN(C)C)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCCN(C)C
• InChI: InChI=1S/C12H17NO3/c1-13(2)6-7-16-11-5-4-10(9-14)8-12(11)15-3/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: NVRBLARAKLUVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[2-(dimethylamino)ethoxy]-3-methoxybenzaldehyde
• Synonyms: 4-(2-Dimethylamino-ethoxy)-3-methoxy-benzaldehyde; 4-(2-(dimethylamino)ethoxy)-3-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD08146611
• PubChem SID: 160982067
• PubChem CID: 6504242

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0446626
• LogD (pH = 7.4): 0.7152895
• Log P: 1.3890501
• Molar Refractivity: 63.5875 cm^3
• Polarizability: 24.309774 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false