(4-methylphenyl)(pyridin-3-yl)methanamine dihydrochloride

• ChemBase ID: 24094
• Molecular Formular: C13H16Cl2N2
• Molecular Mass: 271.18554
• Monoisotopic Mass: 270.06905388
• SMILES: c1(C(c2cccnc2)N)ccc(cc1)C.Cl.Cl
• Canonical SMILES: Cc1ccc(cc1)C(c1cccnc1)N.Cl.Cl
• InChI: InChI=1S/C13H14N2.2ClH/c1-10-4-6-11(7-5-10)13(14)12-3-2-8-15-9-12;;/h2-9,13H,14H2,1H3;2*1H
• InChIKey: CUGYBLCVEOGSSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylphenyl)(pyridin-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-methylphenyl)(pyridin-3-yl)methanamine dihydrochloride
• Synonyms: C-Pyridin-3-yl-C-p-tolyl-methylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997641
• PubChem SID: 160987401
• PubChem CID: 46735971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65540785
• LogD (pH = 7.4): 0.80503446
• Log P: 2.1790035
• Molar Refractivity: 61.6985 cm^3
• Polarizability: 24.20244 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