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Imiquimod Impurity 2

CAT: 1299-RM-I130902-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I130902-02Size:25 mg
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CAS Number
99010-09-0
Synonyms
N4-isobutylquinoline-3,4-diamine
Molecular Formula
C13H17N3
Molecular Weight
215.29
Target Alternative Name
Imiquimod
Product Name Synonym
N4-isobutylquinoline-3,4-diamine

Chemical Information

N4-(2-methylpropyl)quinoline-3,4-diamine
CAS Number99010-09-0
PubChem CID11298872
IUPAC Name4-N-(2-methylpropyl)quinoline-3,4-diamine
Molecular FormulaC13H17N3
Molecular Weight215.29
XLogP2.8
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity217
SMILES
CC(C)CNC1=C(C=NC2=CC=CC=C21)N
InChI
InChI=1S/C13H17N3/c1-9(2)7-16-13-10-5-3-4-6-12(10)15-8-11(13)14/h3-6,8-9H,7,14H2,1-2H3,(H,15,16)
InChIKey
JFMKIQOIIMSWIM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N4-(2-methylpropyl)quinoline-3,4-diamine
CAS: 99010-09-0
CID: 11298872
Formula: C13H17N3
MW: 215.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight215.29
XLogP32.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass215.142247555
Monoisotopic Mass215.142247555
Topological Polar Surface Area50.9 Ų
Heavy Atom Count16
Formal Charge0
Complexity217
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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