methyl({[2-(pyridin-3-yl)phenyl]methyl})amine

• ChemBase ID: 91228
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: n1cc(ccc1)c1c(cccc1)CNC
• Canonical SMILES: CNCc1ccccc1c1cccnc1
• InChI: InChI=1S/C13H14N2/c1-14-9-11-5-2-3-7-13(11)12-6-4-8-15-10-12/h2-8,10,14H,9H2,1H3
• InChIKey: HEJTYMMYWPZKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(pyridin-3-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[2-(pyridin-3-yl)phenyl]methyl})amine
• Synonyms: N-Methyl-N-(2-pyridin-3ylbenzyl)amine 97%; N-methyl-N-(2-pyridin-3-ylbenzyl)amine

Database IDs

• CAS Number: 857284-05-0
• MDL Number: MFCD07772842
• PubChem SID: 162077932
• PubChem CID: 7164613

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3085943
• LogD (pH = 7.4): -0.51754284
• Log P: 1.9611475
• Molar Refractivity: 62.2853 cm^3
• Polarizability: 25.73191 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%