2-(piperidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 59473
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(Cc2c(C=O)cccc2)CCCCC1
• Canonical SMILES: O=Cc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C13H17NO/c15-11-13-7-3-2-6-12(13)10-14-8-4-1-5-9-14/h2-3,6-7,11H,1,4-5,8-10H2
• InChIKey: DPHAEHVTAXKZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 2-(piperidin-1-ylmethyl)benzaldehyde
• Synonyms: 2-(Piperidin-1-ylmethyl)benzaldehyde

Database IDs

• MDL Number: MFCD07782417
• PubChem SID: 162064236
• PubChem CID: 12340684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.118562736
• LogD (pH = 7.4): 1.6549555
• Log P: 2.4775112
• Molar Refractivity: 63.3267 cm^3
• Polarizability: 24.082447 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false