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

• ChemBase ID: 18540
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: n1(c(c(c2c1cccc2)CCN)C)C.Cl
• Canonical SMILES: NCCc1c(C)n(c2c1cccc2)C.Cl
• InChI: InChI=1S/C12H16N2.ClH/c1-9-10(7-8-13)11-5-3-4-6-12(11)14(9)2;/h3-6H,7-8,13H2,1-2H3;1H
• InChIKey: BGEDFSZTTCITBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04967112
• PubChem SID: 160981847
• PubChem CID: 6917140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.097388
• LogD (pH = 7.4): -0.35338593
• Log P: 1.9096749
• Molar Refractivity: 60.4193 cm^3
• Polarizability: 24.293022 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false