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rac-Ibuprofen Amide

CAT: 0572-TRC-I140035-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I140035-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
59512-17-3
Synonyms
(2RS)-2-[4-(2-Methylpropyl)phenyl]propanamide; Ibuprofen Imp. C (EP); Ibuprofen Impurity C
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CC(C)Cc1ccc(cc1)C(C)C(=O)N
Molecular Formula
C13 H19 N O
Molecular Weight
205.3
InChI
InChI=1S/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)
Additionnal Information
IUPAC name: 2-[4-(2-methylpropyl)phenyl]propanamide
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Ibuprofenamide
CAS Number59512-17-3
PubChem CID101072
IUPAC Name2-[4-(2-methylpropyl)phenyl]propanamide
Molecular FormulaC13H19NO
Molecular Weight205.30
XLogP2.8
Topological Polar Surface Area43.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity205
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)N
InChI
InChI=1S/C13H19NO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H2,14,15)
InChIKey
REUQKCDCQVNKLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ibuprofenamide
CAS: 59512-17-3
CID: 101072
Formula: C13H19NO
MW: 205.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight205.30
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass205.146664230
Monoisotopic Mass205.146664230
Topological Polar Surface Area43.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity205
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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