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Chlorpheniramine Nitrile

CAT: 0024-sc-394455Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-394455Size:25 mg
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CAS Number
65676-21-3

Chemical Information

alpha-(4-Chlorophenyl)-alpha-(2-(dimethylamino)ethyl)-2-pyridineacetonitrile
CAS Number65676-21-3
PubChem CID103434
IUPAC Name2-(4-chlorophenyl)-4-(dimethylamino)-2-pyridin-2-ylbutanenitrile
Molecular FormulaC17H18ClN3
Molecular Weight299.8
XLogP3.1
Topological Polar Surface Area39.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity367
SMILES
CN(C)CCC(C#N)(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
InChI
InChI=1S/C17H18ClN3/c1-21(2)12-10-17(13-19,16-5-3-4-11-20-16)14-6-8-15(18)9-7-14/h3-9,11H,10,12H2,1-2H3
InChIKey
XWFSLFHFPQWKNV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of alpha-(4-Chlorophenyl)-alpha-(2-(dimethylamino)ethyl)-2-pyridineacetonitrile
CAS: 65676-21-3
CID: 103434
Formula: C17H18ClN3
MW: 299.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.8
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass299.1189253
Monoisotopic Mass299.1189253
Topological Polar Surface Area39.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity367
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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