4-(2-phenylethenyl)aniline hydrochloride

• ChemBase ID: 109809
• Molecular Formular: C14H14ClN
• Molecular Mass: 231.72066
• Monoisotopic Mass: 231.08147713
• SMILES: Cl.Nc1ccc(cc1)/C=C/c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C14H13N.ClH/c15-14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12;/h1-11H,15H2;1H
• InChIKey: MZALPOCTVQGUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenylethenyl)aniline hydrochloride
• IUPAC Traditional name: 4-(2-phenylethenyl)aniline hydrochloride
• Synonyms: 4-AMINO-trans-STILBENE HYDROCHLORIDE

Database IDs

• PubChem SID: 162105758
• PubChem CID: 71300180

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• 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