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

• ChemBase ID: 312255
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: c1(c(c(cc(c1)C)C=O)C)CN1CC(CCC1)C
• Canonical SMILES: O=Cc1cc(C)cc(c1C)CN1CCCC(C1)C
• InChI: InChI=1S/C16H23NO/c1-12-5-4-6-17(9-12)10-15-7-13(2)8-16(11-18)14(15)3/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: BYZKCGFGBVMXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 894213-72-0
• MDL Number: MFCD07156458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87027687
• LogD (pH = 7.4): 2.586105
• Log P: 3.8693266
• Molar Refractivity: 77.8807 cm^3
• Polarizability: 29.461168 Å^3
• Polar Surface Area: 20.31 Å^2