(E)-[(3-bromophenyl)methylidene](2,2-dimethoxyethyl)amine

• ChemBase ID: 163017
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: c1c(cccc1/C=N/CC(OC)OC)Br
• Canonical SMILES: COC(C/N=C/c1cccc(c1)Br)OC
• InChI: InChI=1S/C11H14BrNO2/c1-14-11(15-2)8-13-7-9-4-3-5-10(12)6-9/h3-7,11H,8H2,1-2H3/b13-7+
• InChIKey: YSHLGZYOYSZWIS-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-[(3-bromophenyl)methylidene](2,2-dimethoxyethyl)amine
• IUPAC Traditional name: (E)-[(3-bromophenyl)methylidene](2,2-dimethoxyethyl)amine
• Synonyms: N-[(3-Bromophenyl)methylene]-2,2-dimethoxy-ethanamine; N-[(3-Bromophenyl)methylene]-2,2-dimethoxyethanamine

Database IDs

• CAS Number: 497863-61-3
• PubChem SID: 162257152
• PubChem CID: 22980806

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.908888
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8663588
• LogD (pH = 7.4): 2.9220078
• Log P: 2.9227655
• Molar Refractivity: 64.0432 cm^3
• Polarizability: 24.4379 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Greenish Oil