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Terbutaline Sulfate Impurity J

CAT: 1299-RM-T022010-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-T022010-01Size:10 mg
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CAS Number
52144-90-8
Synonyms
1- (3,5-bis (benzyloxy) phenyl) -2- (tert-butylamino) ethanone
Molecular Formula
C26H29NO3
Molecular Weight
403.51
Target Alternative Name
Terbutaline
Product Name Synonym
1- (3,5-bis (benzyloxy) phenyl) -2- (tert-butylamino) ethanone

Chemical Information

1-(3,5-Bis(benzyloxy)phenyl)-2-(tert-butylamino)ethanone
CAS Number52144-90-8
PubChem CID54329522
IUPAC Name1-[3,5-bis(phenylmethoxy)phenyl]-2-(tert-butylamino)ethanone
Molecular FormulaC26H29NO3
Molecular Weight403.5
XLogP5.1
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count30
Formal Charge0
Complexity473
SMILES
CC(C)(C)NCC(=O)C1=CC(=CC(=C1)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C26H29NO3/c1-26(2,3)27-17-25(28)22-14-23(29-18-20-10-6-4-7-11-20)16-24(15-22)30-19-21-12-8-5-9-13-21/h4-16,27H,17-19H2,1-3H3
InChIKey
SXIQLXNAZKQOMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3,5-Bis(benzyloxy)phenyl)-2-(tert-butylamino)ethanone
CAS: 52144-90-8
CID: 54329522
Formula: C26H29NO3
MW: 403.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.5
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass403.21474379
Monoisotopic Mass403.21474379
Topological Polar Surface Area47.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity473
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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