(5-bromo-4,7-dimethoxy-2,3-dihydro-1H-inden-1-yl)methanamine

• ChemBase ID: 125334
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: COc1c(Br)cc(OC)c2c1CCC2CN
• Canonical SMILES: COc1c(Br)cc(c2c1CCC2CN)OC
• InChI: InChI=1S/C12H16BrNO2/c1-15-10-5-9(13)12(16-2)8-4-3-7(6-14)11(8)10/h5,7H,3-4,6,14H2,1-2H3
• InChIKey: HCLPGYNQMVSQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-4,7-dimethoxy-2,3-dihydro-1H-inden-1-yl)methanamine
• IUPAC Traditional name: 2CB-ind
• Synonyms: 2CB-Ind

Database IDs

• CAS Number: 912342-23-5
• PubChem SID: 162219684
• PubChem CID: 16086368
• CHEMBL: 424890
• Chemspider ID: 17245022
• Wikipedia Title: 2CB-Ind

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7490295
• LogD (pH = 7.4): 0.023967108
• Log P: 2.2557538
• Molar Refractivity: 67.5462 cm^3
• Polarizability: 26.165228 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled