N-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}formamide

• ChemBase ID: 45275
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(cc(cc1CC=C)CNC=O)OC)O
• Canonical SMILES: C=CCc1cc(CNC=O)cc(c1O)OC
• InChI: InChI=1S/C12H15NO3/c1-3-4-10-5-9(7-13-8-14)6-11(16-2)12(10)15/h3,5-6,8,15H,1,4,7H2,2H3,(H,13,14)
• InChIKey: RPDAGHKJDYNWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}formamide
• IUPAC Traditional name: N-{[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]methyl}formamide
• Synonyms: (3-Allyl-4-hydroxy-5-methoxybenzyl)formamide

Database IDs

• MDL Number: MFCD12195849
• PubChem SID: 162050038
• PubChem CID: 44229262

CALCULATED PROPERTIES

• Acid pKa: 9.739648
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5064713
• LogD (pH = 7.4): 1.5045276
• Log P: 1.5064963
• Molar Refractivity: 62.2161 cm^3
• Polarizability: 23.622833 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false