4-{3-[2-(methylamino)ethoxy]phenyl}benzonitrile

• ChemBase ID: 458617
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N#Cc1ccc(c2cc(OCCNC)ccc2)cc1
• Canonical SMILES: CNCCOc1cccc(c1)c1ccc(cc1)C#N
• InChI: InChI=1S/C16H16N2O/c1-18-9-10-19-16-4-2-3-15(11-16)14-7-5-13(12-17)6-8-14/h2-8,11,18H,9-10H2,1H3
• InChIKey: ZOKLAJBJRMQPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(methylamino)ethoxy]phenyl}benzonitrile
• IUPAC Traditional name: 4-{3-[2-(methylamino)ethoxy]phenyl}benzonitrile
• Synonyms: 3'-[2-(methylamino)ethoxy]biphenyl-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21905577
• LogD (pH = 7.4): 0.8726912
• Log P: 2.9544926
• Molar Refractivity: 76.1034 cm^3
• Polarizability: 30.914486 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.95
• LOG S: -2.82
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 5