2-[2-(2-methylpiperidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 18756
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(C(C)CCCC1)CCOc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCCN1CCCCC1C
• InChI: InChI=1S/C15H21NO2/c1-13-6-4-5-9-16(13)10-11-18-15-8-3-2-7-14(15)12-17/h2-3,7-8,12-13H,4-6,9-11H2,1H3
• InChIKey: AIUSVEIXGVNEFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpiperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 2-[2-(2-methylpiperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 2-[2-(2-Methyl-piperidin-1-yl)-ethoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD08146607
• PubChem SID: 160982063
• PubChem CID: 6504238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1827013
• LogD (pH = 7.4): 1.9568197
• Log P: 2.8136625
• Molar Refractivity: 73.6851 cm^3
• Polarizability: 28.433344 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