2-{[2-(methoxymethyl)phenyl]amino}benzonitrile

• ChemBase ID: 243776
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N(c1c(C#N)cccc1)c1c(COC)cccc1
• Canonical SMILES: COCc1ccccc1Nc1ccccc1C#N
• InChI: InChI=1S/C15H14N2O/c1-18-11-13-7-3-5-9-15(13)17-14-8-4-2-6-12(14)10-16/h2-9,17H,11H2,1H3
• InChIKey: SHVKWXJRQFZITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(methoxymethyl)phenyl]amino}benzonitrile
• IUPAC Traditional name: 2-{[2-(methoxymethyl)phenyl]amino}benzonitrile
• Synonyms: 2-{[2-(methoxymethyl)phenyl]amino}benzonitrile

Database IDs

• MDL Number: MFCD16190258
• PubChem SID: 164299686
• PubChem CID: 54964789

CALCULATED PROPERTIES

• Acid pKa: 17.311008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1450446
• LogD (pH = 7.4): 3.1450446
• Log P: 3.1450446
• Molar Refractivity: 71.8329 cm^3
• Polarizability: 27.272892 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.553

Product Information

• Purity: 95%