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

• ChemBase ID: 128282
• Molecular Formular: C11H16BrNO2
• Molecular Mass: 274.15424
• Monoisotopic Mass: 273.03644076
• SMILES: Brc1cc(c(OC)cc1OC)CC(N)C
• Canonical SMILES: COc1cc(OC)c(cc1CC(N)C)Br
• InChI: InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-9(12)11(15-3)6-10(8)14-2/h5-7H,4,13H2,1-3H3
• InChIKey: YFSLPSITQIUFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2,4-dimethoxyphenyl)propan-2-amine
• IUPAC Traditional name: meta-dob
• Synonyms: Meta-DOB

Database IDs

• CAS Number: 60917-67-1
• PubChem SID: 162222590
• PubChem CID: 143750
• CHEMBL: 33867
• Chemspider ID: 126826
• Wikipedia Title: Meta-DOB

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.75895613
• LogD (pH = 7.4): -0.1661424
• Log P: 2.2576606
• Molar Refractivity: 64.2544 cm^3
• Polarizability: 25.121836 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true