2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzaldehyde

• ChemBase ID: 312300
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: c1(c(c(cc(c1)C)C=O)C)CN1CCC(CC1)C
• Canonical SMILES: O=Cc1cc(C)cc(c1C)CN1CCC(CC1)C
• InChI: InChI=1S/C16H23NO/c1-12-4-6-17(7-5-12)10-15-8-13(2)9-16(11-18)14(15)3/h8-9,11-12H,4-7,10H2,1-3H3
• InChIKey: HLTWMUVQSBLTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]benzaldehyde
• Synonyms: 2,5-dimethyl-3-[(4-methyl-1-piperidinyl)methyl]benzaldehyde

Database IDs

• CAS Number: 894213-77-5
• MDL Number: MFCD07156459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.891285
• LogD (pH = 7.4): 2.6370392
• Log P: 3.791373
• Molar Refractivity: 77.9577 cm^3
• Polarizability: 29.461168 Å^3
• Polar Surface Area: 20.31 Å^2