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

• ChemBase ID: 289052
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: Cc1[nH]c2c(c1CCN)cccc2.Cl
• Canonical SMILES: NCCc1c(C)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C11H14N2.ClH/c1-8-9(6-7-12)10-4-2-3-5-11(10)13-8;/h2-5,13H,6-7,12H2,1H3;1H
• InChIKey: QGPZUMRNTJFXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-indol-3-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: α-methyl-3-indoleethanamine hydrochloride
• Synonyms: 2-(2-Methyl-1H-indol-3-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 2826-95-1
• MDL Number: MFCD09028961
• PubChem SID: 180674583
• PubChem CID: 44146205

CALCULATED PROPERTIES

• Acid pKa: 17.285955
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.3212371
• LogD (pH = 7.4): -0.5795234
• Log P: 1.6859988
• Molar Refractivity: 55.5226 cm^3
• Polarizability: 22.53342 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%