[2-(5-bromo-1H-indol-3-yl)ethyl]dimethylamine

• ChemBase ID: 125478
• Molecular Formular: C12H15BrN2
• Molecular Mass: 267.1649
• Monoisotopic Mass: 266.04186049
• SMILES: CN(C)CCc1c[nH]c2ccc(Br)cc12
• Canonical SMILES: CN(CCc1c[nH]c2c1cc(Br)cc2)C
• InChI: InChI=1S/C12H15BrN2/c1-15(2)6-5-9-8-14-12-4-3-10(13)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3
• InChIKey: ATEYZYQLBQUZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-bromo-1H-indol-3-yl)ethyl]dimethylamine
• IUPAC Traditional name: 5-bromo-dmt
• Synonyms: 5-Bromo-DMT

Database IDs

• CAS Number: 17274-65-6
• PubChem SID: 162219828
• PubChem CID: 360252
• CHEMBL: 403031
• Chemspider ID: 319812
• Wikipedia Title: 5-Bromo-DMT

CALCULATED PROPERTIES

• Acid pKa: 17.078074
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3208695
• LogD (pH = 7.4): 0.9435501
• Log P: 3.0708184
• Molar Refractivity: 68.065 cm^3
• Polarizability: 26.997057 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-99 °C