4-methoxy-3-[(2-methylpiperidin-1-yl)methyl]benzaldehyde

• ChemBase ID: 33735
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(Cc2c(ccc(c2)C=O)OC)C(C)CCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCCC1C)C=O
• InChI: InChI=1S/C15H21NO2/c1-12-5-3-4-8-16(12)10-14-9-13(11-17)6-7-15(14)18-2/h6-7,9,11-12H,3-5,8,10H2,1-2H3
• InChIKey: JMECIOBNLQQWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2-methylpiperidin-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(2-methylpiperidin-1-yl)methyl]benzaldehyde
• Synonyms: 4-Methoxy-3-[(2-methylpiperidin-1-yl)methyl]-benzaldehyde

Database IDs

• MDL Number: MFCD12026919
• PubChem SID: 160997042
• PubChem CID: 25219343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5505249
• LogD (pH = 7.4): 2.2572012
• Log P: 2.736415
• Molar Refractivity: 74.2087 cm^3
• Polarizability: 28.426317 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false