ethyl({[3-(pyridin-4-yl)phenyl]methyl})amine

• ChemBase ID: 279412
• Molecular Formular: C14H16N2
• Molecular Mass: 212.29024
• Monoisotopic Mass: 212.13134852
• SMILES: c1(cc(CNCC)ccc1)c1ccncc1
• Canonical SMILES: CCNCc1cccc(c1)c1ccncc1
• InChI: InChI=1S/C14H16N2/c1-2-15-11-12-4-3-5-14(10-12)13-6-8-16-9-7-13/h3-10,15H,2,11H2,1H3
• InChIKey: OOSKAQGIOQIVAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[3-(pyridin-4-yl)phenyl]methyl})amine
• IUPAC Traditional name: ethyl({[3-(pyridin-4-yl)phenyl]methyl})amine
• Synonyms: ethyl({[3-(pyridin-4-yl)phenyl]methyl})amine

Database IDs

• MDL Number: MFCD12785862
• PubChem SID: 164335322
• PubChem CID: 54595276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0089636
• LogD (pH = 7.4): -0.07631237
• Log P: 2.3179555
• Molar Refractivity: 67.0339 cm^3
• Polarizability: 27.574593 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%