3-(piperidin-1-ylmethyl)benzaldehyde

• ChemBase ID: 101270
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(Cc2cc(C=O)ccc2)CCCCC1
• Canonical SMILES: O=Cc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C13H17NO/c15-11-13-6-4-5-12(9-13)10-14-7-2-1-3-8-14/h4-6,9,11H,1-3,7-8,10H2
• InChIKey: UJDTVJKIOWAUNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)benzaldehyde
• Synonyms: 3-(piperidinomethyl)benzaldehyde

Database IDs

• CAS Number: 471930-01-5
• MDL Number: MFCD07782418
• PubChem SID: 162088209
• PubChem CID: 7164643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.048411753
• LogD (pH = 7.4): 1.7213738
• Log P: 2.4775112
• Molar Refractivity: 63.3267 cm^3
• Polarizability: 24.082123 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%