[(5-bromo-2-methoxyphenyl)methyl](pentan-3-yl)amine

• ChemBase ID: 310880
• Molecular Formular: C13H20BrNO
• Molecular Mass: 286.208
• Monoisotopic Mass: 285.07282627
• SMILES: c1(c(ccc(c1)Br)OC)CNC(CC)CC
• Canonical SMILES: CCC(NCc1cc(Br)ccc1OC)CC
• InChI: InChI=1S/C13H20BrNO/c1-4-12(5-2)15-9-10-8-11(14)6-7-13(10)16-3/h6-8,12,15H,4-5,9H2,1-3H3
• InChIKey: SAWSWYRJPRTOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-bromo-2-methoxyphenyl)methyl](pentan-3-yl)amine
• IUPAC Traditional name: [(5-bromo-2-methoxyphenyl)methyl](pentan-3-yl)amine
• Synonyms: (5-bromo-2-methoxybenzyl)(1-ethylpropyl)amine

Database IDs

• CAS Number: 418773-91-8
• MDL Number: MFCD01135548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8040071
• LogD (pH = 7.4): 1.974128
• Log P: 3.9611037
• Molar Refractivity: 71.6074 cm^3
• Polarizability: 28.112967 Å^3
• Polar Surface Area: 21.26 Å^2