(3,5-dimethylphenyl)(pyridin-3-yl)methanamine

• ChemBase ID: 271258
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1(C(c2cnccc2)N)cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)C(c1cccnc1)N
• InChI: InChI=1S/C14H16N2/c1-10-6-11(2)8-13(7-10)14(15)12-4-3-5-16-9-12/h3-9,14H,15H2,1-2H3
• InChIKey: GOLWCRATNOFAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethylphenyl)(pyridin-3-yl)methanamine
• IUPAC Traditional name: (3,5-dimethylphenyl)(pyridin-3-yl)methanamine
• Synonyms: (3,5-dimethylphenyl)(pyridin-3-yl)methanamine

Database IDs

• MDL Number: MFCD12806391
• PubChem SID: 164327168
• PubChem CID: 22299319

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.1551702
• LogD (pH = 7.4): 1.2840348
• Log P: 2.6924248
• Molar Refractivity: 66.7397 cm^3
• Polarizability: 25.968163 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.943

Product Information

• Purity: 95%