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

• ChemBase ID: 17913
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: c12c([nH]c(c1CCN)C)ccc(c2)C
• Canonical SMILES: Cc1c(CCN)c2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C12H16N2/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
• InChIKey: CMDMWYFWSISWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1079-44-3
• MDL Number: MFCD00460532
• PubChem SID: 160981220
• PubChem CID: 254950

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

Physical Property

• Hydrophobicity(logP): 2.371

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%