[1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl](methyl)amine

• ChemBase ID: 128348
• Molecular Formular: C12H18BrNO2
• Molecular Mass: 288.18082
• Monoisotopic Mass: 287.05209082
• SMILES: Brc1cc(OC)c(cc1OC)CC(NC)C
• Canonical SMILES: CNC(Cc1cc(OC)c(cc1OC)Br)C
• InChI: InChI=1S/C12H18BrNO2/c1-8(14-2)5-9-6-12(16-4)10(13)7-11(9)15-3/h6-8,14H,5H2,1-4H3
• InChIKey: GURVSGCCXMIFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-bromo-2,5-dimethoxyphenyl)propan-2-yl](methyl)amine
• IUPAC Traditional name: methyl-dob
• Synonyms: Methyl-DOB

Database IDs

• CAS Number: 155638-80-5
• PubChem SID: 162222656
• PubChem CID: 10085486
• CHEMBL: 351858
• Chemspider ID: 8261023
• Wikipedia Title: Methyl-DOB

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5265167
• LogD (pH = 7.4): 0.20751318
• Log P: 2.6902409
• Molar Refractivity: 69.029 cm^3
• Polarizability: 26.944311 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true