[(4-methylphenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 13411
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1nccc(c1)CNCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNCc1ccncc1
• InChI: InChI=1S/C14H16N2/c1-12-2-4-13(5-3-12)10-16-11-14-6-8-15-9-7-14/h2-9,16H,10-11H2,1H3
• InChIKey: KADHELQTVKKZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-methylphenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (4-Methyl-benzyl)-pyridin-4-ylmethyl-amine

Database IDs

• MDL Number: MFCD03856575
• PubChem SID: 160976718
• PubChem CID: 1080486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4300885
• LogD (pH = 7.4): 1.1164358
• Log P: 2.5518167
• Molar Refractivity: 66.8029 cm^3
• Polarizability: 26.051464 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