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

• ChemBase ID: 24109
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: c12c([nH]c(c1CCN)C)ccc(c2)C.Cl
• Canonical SMILES: Cc1c(CCN)c2c([nH]1)ccc(c2)C.Cl
• InChI: InChI=1S/C12H16N2.ClH/c1-8-3-4-12-11(7-8)10(5-6-13)9(2)14-12;/h3-4,7,14H,5-6,13H2,1-2H3;1H
• InChIKey: GVJJKUCNWFNCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2,5-dimethyl-1H-indol-3-yl)ethanamine hydrochloride
• Synonyms: 2-(2,5-Dimethyl-1H-indol-3-yl)-ethylamine hydrochloride

Database IDs

• MDL Number: MFCD02615236
• PubChem SID: 160987416
• PubChem CID: 16495319

CALCULATED PROPERTIES

• Acid pKa: 17.514763
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.8088155
• LogD (pH = 7.4): -0.08059354
• Log P: 2.1994202
• Molar Refractivity: 60.5638 cm^3
• Polarizability: 24.295403 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false