4-[(E)-2-phenylethenyl]aniline

• ChemBase ID: 21842
• Molecular Formular: C14H13N
• Molecular Mass: 195.25972
• Monoisotopic Mass: 195.10479942
• SMILES: C(=C\c1ccccc1)/c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)/C=C/c1ccccc1
• InChI: InChI=1S/C14H13N/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-11H,15H2/b7-6+
• InChIKey: VFPLSXYJYAKZCT-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-phenylethenyl]aniline
• IUPAC Traditional name: 4-[(E)-2-phenylethenyl]aniline
• Synonyms: 4-[(E)-2-Phenylethenyl]aniline

Database IDs

• MDL Number: MFCD00025377
• PubChem SID: 160985149
• PubChem CID: 1272788

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4598575
• LogD (pH = 7.4): 3.4838462
• Log P: 3.484161
• Molar Refractivity: 66.2132 cm^3
• Polarizability: 24.762356 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false