2-(7-ethyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 273153
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: [nH]1c2c(c(c1)CCN)cccc2CC
• Canonical SMILES: NCCc1c[nH]c2c1cccc2CC
• InChI: InChI=1S/C12H16N2/c1-2-9-4-3-5-11-10(6-7-13)8-14-12(9)11/h3-5,8,14H,2,6-7,13H2,1H3
• InChIKey: ADQYTLRLWUZVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-ethyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(7-ethyl-1H-indol-3-yl)ethanamine
• Synonyms: 2-(7-ethyl-1H-indol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD08449908
• PubChem SID: 164329063
• PubChem CID: 52202456

CALCULATED PROPERTIES

• Acid pKa: 17.431591
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5632377
• LogD (pH = 7.4): 0.1727373
• Log P: 2.4444275
• Molar Refractivity: 60.0151 cm^3
• Polarizability: 24.381626 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%