2-(1H-indol-4-yl)ethan-1-amine

• ChemBase ID: 294043
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: NCCc1cccc2c1cc[nH]2
• Canonical SMILES: NCCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C10H12N2/c11-6-4-8-2-1-3-10-9(8)5-7-12-10/h1-3,5,7,12H,4,6,11H2
• InChIKey: XBARKDQKGSJDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indol-4-yl)ethanamine
• Synonyms: 2-(1H-Indol-4-yl)ethanamine

Database IDs

• CAS Number: 16176-73-1
• MDL Number: MFCD08449200
• PubChem SID: 180679574
• PubChem CID: 13100901

CALCULATED PROPERTIES

• Acid pKa: 16.731054
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.520333
• LogD (pH = 7.4): -0.77249134
• Log P: 1.4864374
• Molar Refractivity: 50.3729 cm^3
• Polarizability: 20.772644 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%