(alphaR)-alpha-Methyl-4-(2-methylpropyl)-N-((1R)-1-phenylethyl)benzeneacetamide
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Basic information
- CAS
121734-80-3- Standard SMILES
CC(C)Cc1ccc([C@@H](C)C(=O)N[C@H](C)c2ccccc2)cc1- InChIKey
BLNIYEIMTLMHGY-IAGOWNOFSA-N- Molecular formula
- C21H27NO
- Average molar mass
- 309.4 g/mol
- Monoisotopic mass
- 309.20926449
Names & identifiers
- Preferred name
- (alphaR)-alpha-Methyl-4-(2-methylpropyl)-N-((1R)-1-phenylethyl)benzeneacetamide
- IUPAC
- (2R)-2-[4-(2-methylpropyl)phenyl]-N-[(1R)-1-phenylethyl]propanamide
- English name
- (R,R)-N-(1-Phenylethyl) Ibuprofen AMide
- Molecular formula
- C21H27NO
- Molecular weight
- 309.45
Names & synonyms
121734-80-3(alphaR)-alpha-Methyl-4-(2-methylpropyl)-N-[(1R)-1-phenylethyl]benzeneacetamide(alphaR)-alpha-Methyl-4-(2-methylpropyl)-N-((1R)-1-phenylethyl)benzeneacetamideRefChem:210026(R,R)-N-(1-Phenylethyl) Ibuprofen Amide(2R)-2-[4-(2-methylpropyl)phenyl]-N-[(1R)-1-phenylethyl]propanamide(R)-2-(4-Isobutylphenyl)-N-((R)-1-phenylethyl)propanamideDZH4D2X4P2DTXSID601152886(R,R)-N-(1-Phenylethyl)ibuprofen amideN-(1-Phenylethyl)ibuprofen amide, (R,R)-(I+/-R)-I+/--Methyl-4-(2-methylpropyl)-N-[(1R)-1-phenylethyl]benzeneacetamide
Show more names
Benzeneacetamide, α-methyl-4-(2-methylpropyl)-N-[(1R)-1-phenylethyl]-, (αR)-
Benzeneacetamide, alpha-methyl-4-(2-methylpropyl)-N-(1-phenylethyl)-, [R-(R*,R*)]-Benzeneacetamide, alpha-methyl-4-(2-methylpropyl)-N-[(1R)-1-phenylethyl]-, (alphaR)-
Database identifiers
- CAS
121734-80-3- PubChem CID
- 1207293
- DTXSID
DTXSID601152886- UNII
- DZH4D2X4P2
- EC Number
- 641-482-8
- Nikkaji
- J2.320.148H
Properties
Computed structural propertiesFilling in
- XLogP
- 5.2
- Topological polar surface area
- 29.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 351
Physicochemical properties
- Melting point
- 109 · 109-111°C
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Major Application
- pharmaceutical small molecule
- InChI
- 1S/C21H27NO/c1-15(2)14-18-10-12-19(13-11-18)16(3)21(23)22-17(4)20-8-6-5-7-9-20/h5-13,15-17H,14H2,1-4H3,(H,22,23)/t16-,17-/m1/s1
- InChIKey
- BLNIYEIMTLMHGY-IAGOWNOFSA-N
- SMILES
- N([C@H](C)c2ccccc2)C(=O)[C@H](C)c1ccc(cc1)CC(C)C
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesThe (R,R)-enantiomer of Ibuprofen (I140000) impurity, an anti-inflammatory compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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