2-(5-ethyl-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 182689
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: [nH]1cc(c2c1ccc(c2)CC)CCN.Cl
• Canonical SMILES: NCCc1c[nH]c2c1cc(CC)cc2.Cl
• InChI: InChI=1S/C12H16N2.ClH/c1-2-9-3-4-12-11(7-9)10(5-6-13)8-14-12;/h3-4,7-8,14H,2,5-6,13H2,1H3;1H
• InChIKey: SZEBPSBHNDHTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethyl-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-ethyl-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• PubChem SID: 164238599
• PubChem CID: 18702274

CALCULATED PROPERTIES

• Acid pKa: 17.37946
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.5631254
• LogD (pH = 7.4): 0.17435923
• Log P: 2.4444275
• Molar Refractivity: 60.0151 cm^3
• Polarizability: 24.380201 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds