[(3-bromo-4-methoxyphenyl)methyl](pentan-3-yl)amine

• ChemBase ID: 310877
• Molecular Formular: C13H20BrNO
• Molecular Mass: 286.208
• Monoisotopic Mass: 285.07282627
• SMILES: c1(c(ccc(c1)CNC(CC)CC)OC)Br
• Canonical SMILES: CCC(NCc1ccc(c(c1)Br)OC)CC
• InChI: InChI=1S/C13H20BrNO/c1-4-11(5-2)15-9-10-6-7-13(16-3)12(14)8-10/h6-8,11,15H,4-5,9H2,1-3H3
• InChIKey: IJDYKKKSHQMOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-bromo-4-methoxyphenyl)methyl](pentan-3-yl)amine
• IUPAC Traditional name: [(3-bromo-4-methoxyphenyl)methyl](pentan-3-yl)amine
• Synonyms: (3-bromo-4-methoxybenzyl)(1-ethylpropyl)amine

Database IDs

• CAS Number: 355815-59-7
• MDL Number: MFCD01468739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74658966
• LogD (pH = 7.4): 1.5099764
• Log P: 3.9611037
• Molar Refractivity: 71.6074 cm^3
• Polarizability: 28.120296 Å^3
• Polar Surface Area: 21.26 Å^2