N-{2-[2-(2-bromophenyl)ethyl]-5-methoxyphenyl}formamide

• ChemBase ID: 163018
• Molecular Formular: C16H16BrNO2
• Molecular Mass: 334.20774
• Monoisotopic Mass: 333.03644076
• SMILES: c1c(cc(c(c1)CCc1ccccc1Br)NC=O)OC
• Canonical SMILES: O=CNc1cc(OC)ccc1CCc1ccccc1Br
• InChI: InChI=1S/C16H16BrNO2/c1-20-14-9-8-13(16(10-14)18-11-19)7-6-12-4-2-3-5-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,18,19)
• InChIKey: FUOLAALAGXVPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(2-bromophenyl)ethyl]-5-methoxyphenyl}formamide
• IUPAC Traditional name: N-{2-[2-(2-bromophenyl)ethyl]-5-methoxyphenyl}formamide
• Synonyms: N-[2-[2-(2-Bromophenyl)ethyl]-5-methoxyphenyl]formamide

Database IDs

• CAS Number: 223787-57-3
• PubChem SID: 162257153
• PubChem CID: 10616685

CALCULATED PROPERTIES

• Acid pKa: 14.74173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3097014
• LogD (pH = 7.4): 4.3097014
• Log P: 4.3097014
• Molar Refractivity: 84.8547 cm^3
• Polarizability: 31.737457 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B686515

Intermediate in the production of substituted azepine derivatives