[(3-bromo-4-methoxyphenyl)methyl](1-methoxypropan-2-yl)amine

• ChemBase ID: 311093
• Molecular Formular: C12H18BrNO2
• Molecular Mass: 288.18082
• Monoisotopic Mass: 287.05209082
• SMILES: c1(c(ccc(c1)CNC(COC)C)OC)Br
• Canonical SMILES: COCC(NCc1ccc(c(c1)Br)OC)C
• InChI: InChI=1S/C12H18BrNO2/c1-9(8-15-2)14-7-10-4-5-12(16-3)11(13)6-10/h4-6,9,14H,7-8H2,1-3H3
• InChIKey: XOIGPIHILBZHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromo-4-methoxyphenyl)methyl](1-methoxypropan-2-yl)amine
• IUPAC Traditional name: [(3-bromo-4-methoxyphenyl)methyl](1-methoxypropan-2-yl)amine
• Synonyms: (3-bromo-4-methoxybenzyl)(2-methoxy-1-methylethyl)amine

Database IDs

• CAS Number: 352436-21-6
• MDL Number: MFCD01454951

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.52700394
• LogD (pH = 7.4): 0.9425945
• Log P: 2.5122755
• Molar Refractivity: 68.8543 cm^3
• Polarizability: 27.029156 Å^3
• Polar Surface Area: 30.49 Å^2