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

• ChemBase ID: 171037
• Molecular Formular: C17H18BrNO4
• Molecular Mass: 380.23312
• Monoisotopic Mass: 379.04192006
• SMILES: c1(c(cc(c(c1)CN(CCc1ccc(cc1)O)C=O)Br)OC)O
• Canonical SMILES: O=CN(Cc1cc(O)c(cc1Br)OC)CCc1ccc(cc1)O
• InChI: InChI=1S/C17H18BrNO4/c1-23-17-9-15(18)13(8-16(17)22)10-19(11-20)7-6-12-2-4-14(21)5-3-12/h2-5,8-9,11,21-22H,6-7,10H2,1H3
• InChIKey: WZPIJXQLACAELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122584-18-3
• PubChem SID: 164226947
• PubChem CID: 10883406

CALCULATED PROPERTIES

• Polarizability: 35.03446 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.147867
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1098258
• LogD (pH = 7.4): 3.1022465
• Log P: 3.1099234
• Molar Refractivity: 91.7968 cm^3

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Off-White Solid