2-N-(2,4,6-trimethylphenyl)pyridine-2,3-diamine

• ChemBase ID: 240122
• Molecular Formular: C14H17N3
• Molecular Mass: 227.30488
• Monoisotopic Mass: 227.14224756
• SMILES: N(c1c(cc(cc1C)C)C)c1ncccc1N
• Canonical SMILES: Cc1cc(C)c(c(c1)C)Nc1ncccc1N
• InChI: InChI=1S/C14H17N3/c1-9-7-10(2)13(11(3)8-9)17-14-12(15)5-4-6-16-14/h4-8H,15H2,1-3H3,(H,16,17)
• InChIKey: JPUBFIZUCRYZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(2,4,6-trimethylphenyl)pyridine-2,3-diamine
• IUPAC Traditional name: 2-N-(2,4,6-trimethylphenyl)pyridine-2,3-diamine
• Synonyms: 2-N-(2,4,6-trimethylphenyl)pyridine-2,3-diamine

Database IDs

• MDL Number: MFCD11562418
• PubChem SID: 164296032
• PubChem CID: 20780243

CALCULATED PROPERTIES

• Acid pKa: 16.245815
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9747784
• LogD (pH = 7.4): 3.4875147
• Log P: 3.5012949
• Molar Refractivity: 72.5248 cm^3
• Polarizability: 26.611296 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.265

Product Information

• Purity: 95%