1-(1H-indol-5-yl)ethan-1-amine

• ChemBase ID: 310411
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: c12cc(ccc1[nH]cc2)C(N)C
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)N
• InChI: InChI=1S/C10H12N2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-7,12H,11H2,1H3
• InChIKey: IRGHGODKKCDIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-5-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1H-indol-5-yl)ethanamine
• Synonyms: 1-(1H-indol-5-yl)ethanamine

Database IDs

• CAS Number: 147591-52-4
• MDL Number: MFCD01845227

CALCULATED PROPERTIES

• Acid pKa: 16.406776
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3856395
• LogD (pH = 7.4): -0.5578405
• Log P: 1.6143513
• Molar Refractivity: 50.0367 cm^3
• Polarizability: 20.853214 Å^3
• Polar Surface Area: 41.81 Å^2

PROPERTIES

Product Information

• Purity: 98%