2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 1324
• Molecular Formular: C10H14BrNO2
• Molecular Mass: 260.12766
• Monoisotopic Mass: 259.02079069
• SMILES: Brc1c(OC)cc(CCN)c(OC)c1
• Canonical SMILES: NCCc1cc(OC)c(cc1OC)Br
• InChI: InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
• InChIKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: bdmpea
• Synonyms: 2C-B; 4-Bromo-2,5-dimethoxyphenethylamine

Database IDs

• CAS Number: 66142-81-2
• PubChem SID: 160964784; 46504806
• PubChem CID: 98527
• CHEBI ID: 189669
• CHEMBL: 292821
• Chemspider ID: 88978
• DrugBank ID: DB01537
• Wikipedia Title: 2C-B

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1619713
• LogD (pH = 7.4): -0.36834362
• Log P: 1.8410856
• Molar Refractivity: 59.8356 cm^3
• Polarizability: 23.302355 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.99
• LOG S: -3.12
• Solubility (Water): 1.99e-01 g/l

DETAILS

DrugBank - DB01537

Drug information: illicit; experimental