N-[3-(diethylamino)phenyl]acetamide

• ChemBase ID: 148163
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: CCN(CC)c1cccc(c1)NC(=O)C
• Canonical SMILES: CCN(c1cccc(c1)NC(=O)C)CC
• InChI: InChI=1S/C12H18N2O/c1-4-14(5-2)12-8-6-7-11(9-12)13-10(3)15/h6-9H,4-5H2,1-3H3,(H,13,15)
• InChIKey: FPUKYOSOAAPHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(diethylamino)phenyl]acetamide
• IUPAC Traditional name: N-[3-(diethylamino)phenyl]acetamide
• Synonyms: 3-(N,N-Diethylamino)acetanilide; 3-(N,N-二乙基氨基)乙酰苯胺

Database IDs

• CAS Number: 6375-46-8
• EC Number: 228-937-2
• MDL Number: MFCD00035814
• PubChem SID: 162242340; 24878157
• PubChem CID: 80778

CALCULATED PROPERTIES

• Acid pKa: 14.273958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8852725
• LogD (pH = 7.4): 2.0304122
• Log P: 2.032616
• Molar Refractivity: 64.8468 cm^3
• Polarizability: 23.714006 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (C2H5)2NC6H4NHCOCH3

DETAILS

Sigma Aldrich - 536377

Packaging
25, 500 g in glass bottle