4-[(2,4-dimethylphenyl)methyl]-2,5-dimethylpyridine

• ChemBase ID: 76833
• Molecular Formular: C16H19N
• Molecular Mass: 225.32876
• Monoisotopic Mass: 225.15174961
• SMILES: n1cc(c(cc1C)Cc1ccc(cc1C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)Cc1cc(C)ncc1C
• InChI: InChI=1S/C16H19N/c1-11-5-6-15(12(2)7-11)9-16-8-14(4)17-10-13(16)3/h5-8,10H,9H2,1-4H3
• InChIKey: UXLQVMDEZHZLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,4-dimethylphenyl)methyl]-2,5-dimethylpyridine
• IUPAC Traditional name: 4-[(2,4-dimethylphenyl)methyl]-2,5-dimethylpyridine
• Synonyms: 2,5-Dimethyl-4-(2,4-dimethylbenzyl)pyridine

Database IDs

• MDL Number: MFCD01305364
• PubChem SID: 162041735
• PubChem CID: 577294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6566439
• LogD (pH = 7.4): 4.476654
• Log P: 4.519002
• Molar Refractivity: 73.3534 cm^3
• Polarizability: 27.909857 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant