methyl({[4-(pyridin-4-yl)phenyl]methyl})amine

• ChemBase ID: 88957
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: n1ccc(cc1)c1ccc(cc1)CNC
• Canonical SMILES: CNCc1ccc(cc1)c1ccncc1
• InChI: InChI=1S/C13H14N2/c1-14-10-11-2-4-12(5-3-11)13-6-8-15-9-7-13/h2-9,14H,10H2,1H3
• InChIKey: MDKJAMMSIZLRBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(pyridin-4-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[4-(pyridin-4-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-4-(pyridin-4-yl)benzylamine 90%; N-methyl-N-(4-pyridin-4-ylbenzyl)amine

Database IDs

• CAS Number: 852180-64-4
• MDL Number: MFCD07368536
• PubChem SID: 162075843
• PubChem CID: 7060572

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3466169
• LogD (pH = 7.4): -0.22737752
• Log P: 1.9611475
• Molar Refractivity: 62.2853 cm^3
• Polarizability: 25.728374 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 90%