2-{3-[(E)-2-phenylethenyl]phenyl}ethan-1-amine

• ChemBase ID: 864895
• Molecular Formular: C16H17N
• Molecular Mass: 223.31288
• Monoisotopic Mass: 223.13609955
• SMILES: C(=C\c1ccccc1)/c1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)/C=C/c1ccccc1
• InChI: InChI=1S/C16H17N/c17-12-11-16-8-4-7-15(13-16)10-9-14-5-2-1-3-6-14/h1-10,13H,11-12,17H2/b10-9+
• InChIKey: LKKGORSBBNBYAE-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(E)-2-phenylethenyl]phenyl}ethan-1-amine
• IUPAC Traditional name: 2-{3-[(E)-2-phenylethenyl]phenyl}ethanamine
• Synonyms: (2-{3-[(E)-2-phenylvinyl]phenyl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.71810406
• LogD (pH = 7.4): 1.4298394
• Log P: 3.7275164
• Molar Refractivity: 74.7412 cm^3
• Polarizability: 28.786856 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 4.07
• LOG S: -3.3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4