[1-(1H-indol-2-yl)ethyl](methyl)amine

• ChemBase ID: 173266
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: c1ccc2c(c1)cc([nH]2)C(NC)C
• Canonical SMILES: CNC(c1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C11H14N2/c1-8(12-2)11-7-9-5-3-4-6-10(9)13-11/h3-8,12-13H,1-2H3
• InChIKey: KLFJXADECANLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1H-indol-2-yl)ethyl](methyl)amine
• IUPAC Traditional name: [1-(1H-indol-2-yl)ethyl](methyl)amine
• Synonyms: N,α-Dimethyl-1H-indole-2-methanamine; 2-[1-(Methylamino)ethyl]indole

Database IDs

• CAS Number: 96286-08-7
• PubChem SID: 164229176
• PubChem CID: 4059382

CALCULATED PROPERTIES

• Acid pKa: 15.593695
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.1918789
• LogD (pH = 7.4): -0.029153649
• Log P: 1.9669328
• Molar Refractivity: 54.6888 cm^3
• Polarizability: 22.700674 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Crystalline Solid
• Melting Point: 95-95.5°C

DETAILS

Toronto Research Chemicals - M286150

Used in synthesis of 3-amino-5H-pyrido[4,3-b]indoles, carcinogenic .gamma.-carbolines.

REFERENCES

• Akimoto, H., et al.: Bull. Chem. Soc. Jpn., 58, 123 (1985)