2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]benzaldehyde

• ChemBase ID: 312581
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: c1(CN2C(C)CCCC2)c(c(cc(c1)C)C=O)C
• Canonical SMILES: O=Cc1cc(C)cc(c1C)CN1CCCCC1C
• InChI: InChI=1S/C16H23NO/c1-12-8-15(14(3)16(9-12)11-18)10-17-7-5-4-6-13(17)2/h8-9,11,13H,4-7,10H2,1-3H3
• InChIKey: GIJVMIAPQDLJQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 2,5-dimethyl-3-[(2-methylpiperidin-1-yl)methyl]benzaldehyde
• Synonyms: 2,5-dimethyl-3-[(2-methyl-1-piperidinyl)methyl]benzaldehyde

Database IDs

• CAS Number: 894213-68-4
• MDL Number: MFCD07156457

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9547744
• LogD (pH = 7.4): 2.682102
• Log P: 3.920929
• Molar Refractivity: 77.8279 cm^3
• Polarizability: 29.461166 Å^3
• Polar Surface Area: 20.31 Å^2