2-methyl-5-(pyridin-4-yl)aniline

• ChemBase ID: 268142
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1(cc(c(cc1)C)N)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1N)c1ccncc1
• InChI: InChI=1S/C12H12N2/c1-9-2-3-11(8-12(9)13)10-4-6-14-7-5-10/h2-8H,13H2,1H3
• InChIKey: OSCQHDWIGRRRNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(pyridin-4-yl)aniline
• IUPAC Traditional name: 2-methyl-5-(pyridin-4-yl)aniline
• Synonyms: 2-methyl-5-(pyridin-4-yl)aniline

Database IDs

• MDL Number: MFCD12785836
• PubChem SID: 164324052
• PubChem CID: 46317005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9424161
• LogD (pH = 7.4): 2.0850868
• Log P: 2.087294
• Molar Refractivity: 58.7789 cm^3
• Polarizability: 23.384922 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%