2-(1,7-dimethyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 277604
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: n1(cc(c2c1c(ccc2)C)CCN)C
• Canonical SMILES: Cn1cc(c2c1c(C)ccc2)CCN
• InChI: InChI=1S/C12H16N2/c1-9-4-3-5-11-10(6-7-13)8-14(2)12(9)11/h3-5,8H,6-7,13H2,1-2H3
• InChIKey: DFKIETDRDXWUSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,7-dimethyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1,7-dimethylindol-3-yl)ethanamine
• Synonyms: 2-(1,7-dimethyl-1H-indol-3-yl)ethan-1-amine

Database IDs

• MDL Number: MFCD19686478
• PubChem SID: 164333514
• PubChem CID: 14151212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7840183
• LogD (pH = 7.4): -0.04653795
• Log P: 2.2235348
• Molar Refractivity: 60.3108 cm^3
• Polarizability: 24.295408 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%