3-methoxy-4-[2-(piperidin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 16605
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: c1(c(cc(cc1)C=O)OC)OCCN1CCCCC1
• Canonical SMILES: COc1cc(C=O)ccc1OCCN1CCCCC1
• InChI: InChI=1S/C15H21NO3/c1-18-15-11-13(12-17)5-6-14(15)19-10-9-16-7-3-2-4-8-16/h5-6,11-12H,2-4,7-10H2,1H3
• InChIKey: PIBMWNAENSUGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-(piperidin-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-methoxy-4-[2-(1-piperidinyl)ethoxy]benzaldehyde; 3-Methoxy-4-(2-piperidin-1-yl-ethoxy)-benzaldehyde

Database IDs

• CAS Number: 46995-88-4
• MDL Number: MFCD02254124
• PubChem SID: 160979912
• PubChem CID: 3146137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.10284925
• LogD (pH = 7.4): 1.7942519
• Log P: 2.2394164
• Molar Refractivity: 75.7295 cm^3
• Polarizability: 29.104227 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