2-(1,6-dimethyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 277597
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: n1(c2c(c(c1)CCN)ccc(c2)C)C
• Canonical SMILES: NCCc1cn(c2c1ccc(c2)C)C
• InChI: InChI=1S/C12H16N2/c1-9-3-4-11-10(5-6-13)8-14(2)12(11)7-9/h3-4,7-8H,5-6,13H2,1-2H3
• InChIKey: VEQMEZFYCRYTBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,6-dimethyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,6-dimethylindol-3-yl)ethanamine
• Synonyms: 2-(1,6-dimethyl-1H-indol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD19686472
• PubChem SID: 164333507
• PubChem CID: 54594679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7831083
• LogD (pH = 7.4): -0.033606444
• Log P: 2.2235348
• Molar Refractivity: 60.3108 cm^3
• Polarizability: 24.293785 Å^3
• Polar Surface Area: 30.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%