2-(2-phenyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 811375
• Molecular Formular: C16H16N2
• Molecular Mass: 236.31164
• Monoisotopic Mass: 236.13134852
• SMILES: NCCc1c([nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: NCCc1c([nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H16N2/c17-11-10-14-13-8-4-5-9-15(13)18-16(14)12-6-2-1-3-7-12/h1-9,18H,10-11,17H2
• InChIKey: HQJIMWXWTRWIAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2-phenyl-1H-indol-3-yl)ethanamine
• Synonyms: 2-(2-PHENYL-1H-INDOL-3-YL)-ETHYLAMINE

Database IDs

• CAS Number: 1217-80-7

CALCULATED PROPERTIES

• Acid pKa: 15.848631
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.049470637
• LogD (pH = 7.4): 0.8296399
• Log P: 3.053664
• Molar Refractivity: 75.3866 cm^3
• Polarizability: 31.886047 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%