(3,4-dimethylphenyl)(pyridin-4-yl)methanamine

• ChemBase ID: 18968
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1(cc(c(cc1)C)C)C(c1ccncc1)N
• Canonical SMILES: NC(c1ccc(c(c1)C)C)c1ccncc1
• InChI: InChI=1S/C14H16N2/c1-10-3-4-13(9-11(10)2)14(15)12-5-7-16-8-6-12/h3-9,14H,15H2,1-2H3
• InChIKey: VCAMUPUERIVAPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dimethylphenyl)(pyridin-4-yl)methanamine
• IUPAC Traditional name: (3,4-dimethylphenyl)(pyridin-4-yl)methanamine
• Synonyms: C-(3,4-Dimethyl-phenyl)-C-pyridin-4-yl-methylamine

Database IDs

• MDL Number: MFCD08445741
• PubChem SID: 160982275
• PubChem CID: 18524004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18895294
• LogD (pH = 7.4): 1.1862577
• Log P: 2.6924248
• Molar Refractivity: 66.7397 cm^3
• Polarizability: 25.967714 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false