N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]formamide

• ChemBase ID: 162828
• Molecular Formular: C17H17Br2NO4
• Molecular Mass: 459.12918
• Monoisotopic Mass: 456.95243203
• SMILES: c1(c(cc(c(c1)CN(CCc1ccc(c(c1)Br)O)C=O)Br)OC)O
• Canonical SMILES: O=CN(Cc1cc(O)c(cc1Br)OC)CCc1ccc(c(c1)Br)O
• InChI: InChI=1S/C17H17Br2NO4/c1-24-17-8-13(18)12(7-16(17)23)9-20(10-21)5-4-11-2-3-15(22)14(19)6-11/h2-3,6-8,10,22-23H,4-5,9H2,1H3
• InChIKey: CKEYUZMSEQUVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]formamide
• IUPAC Traditional name: N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-N-[(2-bromo-5-hydroxy-4-methoxyphenyl)methyl]formamide
• Synonyms: N-(2-Bromo-5-hydroxy-4-methoxy-benzyl)-N-[2-(3-bromo-4-hydroxy-phenyl)-ethyl]-formamide; N-(3-Bromo-4-hydroxyphenethyl)-N-(2-bromo-5-hydroxy-4-methoxybenzyl)formamide

Database IDs

• CAS Number: 162334-97-6
• PubChem SID: 162256963
• PubChem CID: 10434324

CALCULATED PROPERTIES

• Acid pKa: 8.100878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8775954
• LogD (pH = 7.4): 3.7997048
• Log P: 3.878676
• Molar Refractivity: 99.4196 cm^3
• Polarizability: 38.006157 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Brown Solid