3-methyl-5-[(E)-2-phenylethenyl]pyridin-2-amine

• ChemBase ID: 829048
• Molecular Formular: C14H14N2
• Molecular Mass: 210.27436
• Monoisotopic Mass: 210.11569846
• SMILES: n1c(c(cc(/C=C/c2ccccc2)c1)C)N
• Canonical SMILES: Nc1ncc(cc1C)/C=C/c1ccccc1
• InChI: InChI=1S/C14H14N2/c1-11-9-13(10-16-14(11)15)8-7-12-5-3-2-4-6-12/h2-10H,1H3,(H2,15,16)/b8-7+
• InChIKey: GCTGHYRFJVTUKP-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-[(E)-2-phenylethenyl]pyridin-2-amine
• IUPAC Traditional name: 3-methyl-5-[(E)-2-phenylethenyl]pyridin-2-amine
• Synonyms: 3-methyl-5-[(E)-2-phenylvinyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1979449
• LogD (pH = 7.4): 3.2511828
• Log P: 3.3743675
• Molar Refractivity: 69.411 cm^3
• Polarizability: 25.573975 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.06
• LOG S: -3.35
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2