N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 148203
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: CC(C)N(C(C)C)C(=O)c1ccccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1)C(C)C)C
• InChI: InChI=1S/C13H19NO/c1-10(2)14(11(3)4)13(15)12-8-6-5-7-9-12/h5-11H,1-4H3
• InChIKey: UYXMMJPYFKRKKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: N,N-diisopropylbenzamide
• Synonyms: N,N-Diisopropylbenzamide; N,N-二异丙基苯甲酰胺

Database IDs

• CAS Number: 20383-28-2
• MDL Number: MFCD00026370
• Beilstein Number: 2048090
• PubChem SID: 162242380; 24868590
• PubChem CID: 88516

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8180041
• LogD (pH = 7.4): 2.8180041
• Log P: 2.8180041
• Molar Refractivity: 63.2646 cm^3
• Polarizability: 24.218224 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72°C; 69-71 °C(lit.)
• Boiling Point: 148-152°C/18mm

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5CON[CH(CH3)2]2

DETAILS

Sigma Aldrich - 455725

Packaging
25 g in poly bottle

REFERENCES

• For discussion of lithiation of N,N-dialkylbenzamides, see N,N-Diethylbenzamide, L08427.