3-[1-(dimethylamino)ethyl]benzaldehyde

• ChemBase ID: 307431
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1(C(N(C)C)C)cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C11H15NO/c1-9(12(2)3)11-6-4-5-10(7-11)8-13/h4-9H,1-3H3
• InChIKey: VVBTYDOIRBJCJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(dimethylamino)ethyl]benzaldehyde
• IUPAC Traditional name: 3-[1-(dimethylamino)ethyl]benzaldehyde
• Synonyms: 3-[1-(dimethylamino)ethyl]benzaldehyde

Database IDs

• CAS Number: 915924-91-3
• MDL Number: MFCD08059975

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.60203826
• LogD (pH = 7.4): 1.1720736
• Log P: 2.04372
• Molar Refractivity: 55.6035 cm^3
• Polarizability: 21.12778 Å^3
• Polar Surface Area: 20.31 Å^2