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

• ChemBase ID: 171042
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(c(ccc(c1)CN(CCc1ccc(cc1)O)C=O)OC)O
• Canonical SMILES: O=CN(Cc1ccc(c(c1)O)OC)CCc1ccc(cc1)O
• InChI: InChI=1S/C17H19NO4/c1-22-17-7-4-14(10-16(17)21)11-18(12-19)9-8-13-2-5-15(20)6-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3
• InChIKey: WWYFJMVJSXIUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]formamide
• IUPAC Traditional name: N-[(3-hydroxy-4-methoxyphenyl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]formamide
• Synonyms: N-(4-Hydroxyphenethyl)-N-(3-hydroxy-4-methoxybenzyl)formamide; N-(p-Hydroxyphenethyl)-N-(3-hydroxy-4-methoxybenzyl)formamide

Database IDs

• CAS Number: 122584-17-2
• PubChem SID: 164226952
• PubChem CID: 10957580

CALCULATED PROPERTIES

• Acid pKa: 9.342861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3411083
• LogD (pH = 7.4): 2.3362632
• Log P: 2.3411705
• Molar Refractivity: 84.174 cm^3
• Polarizability: 32.22305 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: 148-149°C

Safety Information

• Storage Condition: -20°C Freezer