3-[2-(dimethylamino)ethoxy]benzaldehyde

• ChemBase ID: 30603
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: O=Cc1cc(OCCN(C)C)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C11H15NO2/c1-12(2)6-7-14-11-5-3-4-10(8-11)9-13/h3-5,8-9H,6-7H2,1-2H3
• InChIKey: QNVOGNNUHYBUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81068-25-9
• MDL Number: MFCD09675043
• PubChem SID: 160993910
• PubChem CID: 10821605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.95252675
• LogD (pH = 7.4): 0.81498057
• Log P: 1.5467215
• Molar Refractivity: 57.1243 cm^3
• Polarizability: 21.789482 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