benzyl(pyridin-4-ylmethyl)amine

• ChemBase ID: 13206
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1cccc(c1)CNCc1ccncc1
• Canonical SMILES: c1ccc(cc1)CNCc1ccncc1
• InChI: InChI=1S/C13H14N2/c1-2-4-12(5-3-1)10-15-11-13-6-8-14-9-7-13/h1-9,15H,10-11H2
• InChIKey: LORNZWHHOVIGHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: benzyl(pyridin-4-ylmethyl)amine
• Synonyms: Benzyl-pyridin-4-ylmethyl-amine; N-benzyl-1-(pyridin-4-yl)methanamine

Database IDs

• CAS Number: 73325-67-4
• MDL Number: MFCD03425011
• PubChem SID: 160976513
• PubChem CID: 964345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9249058
• LogD (pH = 7.4): 0.641112
• Log P: 2.0383954
• Molar Refractivity: 61.7617 cm^3
• Polarizability: 24.285934 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