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Escitalopram Impurity 59

CAT: 1299-RM-E192059-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E192059-01Size:10 mg
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CAS Number
1433278-33-1
Synonyms
4- (4- (dimethylamino) butanoyl) -3- (hydroxymethyl) benzonitrile
Molecular Formula
C14H18N2O2
Molecular Weight
246.31
Target Alternative Name
Escitalopram
Product Name Synonym
4- (4- (dimethylamino) butanoyl) -3- (hydroxymethyl) benzonitrile

Chemical Information

4-(4-(Dimethylamino)butanoyl)-3-(hydroxymethyl)benzonitrile
CAS Number1433278-33-1
PubChem CID121230749
IUPAC Name4-[4-(dimethylamino)butanoyl]-3-(hydroxymethyl)benzonitrile
Molecular FormulaC14H18N2O2
Molecular Weight246.30
XLogP0.8
Topological Polar Surface Area64.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count18
Formal Charge0
Complexity319
SMILES
CN(C)CCCC(=O)C1=C(C=C(C=C1)C#N)CO
InChI
InChI=1S/C14H18N2O2/c1-16(2)7-3-4-14(18)13-6-5-11(9-15)8-12(13)10-17/h5-6,8,17H,3-4,7,10H2,1-2H3
InChIKey
DJYBHBNFBVKAQJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-(Dimethylamino)butanoyl)-3-(hydroxymethyl)benzonitrile
CAS: 1433278-33-1
CID: 121230749
Formula: C14H18N2O2
MW: 246.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.30
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass246.136827821
Monoisotopic Mass246.136827821
Topological Polar Surface Area64.3 Ų
Heavy Atom Count18
Formal Charge0
Complexity319
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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