(2-methylphenyl)(pyridin-4-yl)methanamine dihydrochloride

• ChemBase ID: 23962
• Molecular Formular: C13H16Cl2N2
• Molecular Mass: 271.18554
• Monoisotopic Mass: 270.06905388
• SMILES: c1(C(c2ccncc2)N)c(C)cccc1.Cl.Cl
• Canonical SMILES: Cc1ccccc1C(c1ccncc1)N.Cl.Cl
• InChI: InChI=1S/C13H14N2.2ClH/c1-10-4-2-3-5-12(10)13(14)11-6-8-15-9-7-11;;/h2-9,13H,14H2,1H3;2*1H
• InChIKey: YXGXZKIFXHVRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)(pyridin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-methylphenyl)(pyridin-4-yl)methanamine dihydrochloride
• Synonyms: C-Pyridin-4-yl-C-o-tolyl-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997564
• PubChem SID: 160987269
• PubChem CID: 45595263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.683672
• LogD (pH = 7.4): 0.7292065
• Log P: 2.1790035
• Molar Refractivity: 61.6985 cm^3
• Polarizability: 24.202457 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