N-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}formamide

• ChemBase ID: 45292
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(c(ccc(c1)CNC=O)O)CC=C
• Canonical SMILES: C=CCc1cc(CNC=O)ccc1O
• InChI: InChI=1S/C11H13NO2/c1-2-3-10-6-9(7-12-8-13)4-5-11(10)14/h2,4-6,8,14H,1,3,7H2,(H,12,13)
• InChIKey: HBCUCOHRNPBGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}formamide
• IUPAC Traditional name: N-{[4-hydroxy-3-(prop-2-en-1-yl)phenyl]methyl}formamide
• Synonyms: (3-Allyl-4-hydroxybenzyl)formamide

Database IDs

• MDL Number: MFCD12195854
• PubChem SID: 162050055
• PubChem CID: 44229285

CALCULATED PROPERTIES

• Acid pKa: 9.286461
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6640968
• LogD (pH = 7.4): 1.6585971
• Log P: 1.6641675
• Molar Refractivity: 55.7529 cm^3
• Polarizability: 21.097715 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false