[(4-bromophenyl)methyl](2,2-dimethoxyethyl)amine

• ChemBase ID: 802838
• Molecular Formular: C11H16BrNO2
• Molecular Mass: 274.15424
• Monoisotopic Mass: 273.03644076
• SMILES: C(C(OC)OC)NCc1ccc(cc1)Br
• Canonical SMILES: COC(CNCc1ccc(cc1)Br)OC
• InChI: InChI=1S/C11H16BrNO2/c1-14-11(15-2)8-13-7-9-3-5-10(12)6-4-9/h3-6,11,13H,7-8H2,1-2H3
• InChIKey: IEMKXFLENZAFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl](2,2-dimethoxyethyl)amine
• IUPAC Traditional name: [(4-bromophenyl)methyl](2,2-dimethoxyethyl)amine
• Synonyms: N-(4-BROMOBENZYL)-2,2-DIMETHOXYETHYLAMINE

Database IDs

• CAS Number: 1036378-89-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1392992
• LogD (pH = 7.4): 1.5768621
• Log P: 2.5322742
• Molar Refractivity: 63.7534 cm^3
• Polarizability: 25.214489 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%