[(3-methylphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13225
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1cncc(c1)CNCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNCc1cccnc1
• InChI: InChI=1S/C14H16N2/c1-12-4-2-5-13(8-12)9-16-11-14-6-3-7-15-10-14/h2-8,10,16H,9,11H2,1H3
• InChIKey: MSSMWYIHERFESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(3-methylphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (3-Methyl-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03724417
• PubChem SID: 160976532
• PubChem CID: 846159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37645277
• LogD (pH = 7.4): 1.222759
• Log P: 2.5518167
• Molar Refractivity: 66.8029 cm^3
• Polarizability: 26.051767 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false