N-{3-[bis(prop-2-en-1-yl)amino]-4-methoxyphenyl}acetamide

• ChemBase ID: 144681
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: CC(=O)Nc1ccc(c(c1)N(CC=C)CC=C)OC
• Canonical SMILES: C=CCN(c1cc(ccc1OC)NC(=O)C)CC=C
• InChI: InChI=1S/C15H20N2O2/c1-5-9-17(10-6-2)14-11-13(16-12(3)18)7-8-15(14)19-4/h5-8,11H,1-2,9-10H2,3-4H3,(H,16,18)
• InChIKey: GGUYNLUBFGZIKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[bis(prop-2-en-1-yl)amino]-4-methoxyphenyl}acetamide
• IUPAC Traditional name: N-{3-[bis(prop-2-en-1-yl)amino]-4-methoxyphenyl}acetamide
• Synonyms: 3′-(Di-2-propenylamino)-4′-methoxyacetanilide; 4-Acetylamino-2-(diallylamino)anisole; N-[3-(二-2-丙烯基氨基)-4-甲氧基苯基]乙酰胺; 3-(N,N-二烯丙基)氨基-4-甲氧基乙酰苯胺

Database IDs

• CAS Number: 51868-45-2
• MDL Number: MFCD01075758
• PubChem SID: 162238893; 24879580
• PubChem CID: 4388603

CALCULATED PROPERTIES

• Acid pKa: 14.85627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6238062
• LogD (pH = 7.4): 2.6238282
• Log P: 2.6238284
• Molar Refractivity: 80.1382 cm^3
• Polarizability: 29.431091 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3C(O)NHC6H3(OCH3)N(CH2CH=CH2)2

DETAILS

Sigma Aldrich - 556750

Packaging
25 g in glass bottle