N-{3-[bis(2-hydroxyethyl)amino]-4-methoxyphenyl}acetamide

• ChemBase ID: 144680
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: CC(=O)Nc1ccc(c(c1)N(CCO)CCO)OC
• Canonical SMILES: OCCN(c1cc(ccc1OC)NC(=O)C)CCO
• InChI: InChI=1S/C13H20N2O4/c1-10(18)14-11-3-4-13(19-2)12(9-11)15(5-7-16)6-8-17/h3-4,9,16-17H,5-8H2,1-2H3,(H,14,18)
• InChIKey: UIQVGOZJVVAPOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[bis(2-hydroxyethyl)amino]-4-methoxyphenyl}acetamide
• IUPAC Traditional name: N-{3-[bis(2-hydroxyethyl)amino]-4-methoxyphenyl}acetamide
• Synonyms: 3′-[Bis(2-hydroxyethyl)amino]-4′-methoxyacetamide; 4-Acetylamino-2-(bis(2-hydroxyethyl)amino)anisole; N-(3-(Bis(2-hydroxyethyl)amino)-4-methoxyphenyl)acetamide; 3-(N,N-二羟乙基)氨基-4-甲氧基乙酰苯胺; N-[3-[双(2-羟乙基)氨基]-4-甲氧基苯基]乙酰胺

Database IDs

• CAS Number: 24530-67-4
• EC Number: 246-300-7
• MDL Number: MFCD00035865
• PubChem SID: 162238892; 24879578
• PubChem CID: 90529

CALCULATED PROPERTIES

• Acid pKa: 14.718317
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.21887633
• LogD (pH = 7.4): -0.21887527
• Log P: -0.21887524
• Molar Refractivity: 74.3974 cm^3
• Polarizability: 27.51191 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-120 °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: 95+%; 97%
• Linear Formula: CH3C(O)NHC6H3(OCH3)N(CH2CH2OH)2

DETAILS

Sigma Aldrich - 556742

Packaging
25 g in glass bottle