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Bevantolol Impurity 3

CAT: 1299-RM-B632003-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B632003-02Size:25 mg
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CAS Number
54738-08-8
Synonyms
1- ((3,4-dimethoxyphenethyl) amino) -3- (p-tolyloxy) propan-2-ol
Molecular Formula
C20H27NO4
Molecular Weight
345.44
Target Alternative Name
Bevantolol
Product Name Synonym
1- ((3,4-dimethoxyphenethyl) amino) -3- (p-tolyloxy) propan-2-ol

Chemical Information

1-[2-(3,4-Dimethoxyphenyl)ethylamino]-3-(4-methylphenoxy)propan-2-ol
CAS Number54738-08-8
PubChem CID102417587
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-methylphenoxy)propan-2-ol
Molecular FormulaC20H27NO4
Molecular Weight345.4
XLogP3
Topological Polar Surface Area60
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count25
Formal Charge0
Complexity347
SMILES
CC1=CC=C(C=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C20H27NO4/c1-15-4-7-18(8-5-15)25-14-17(22)13-21-11-10-16-6-9-19(23-2)20(12-16)24-3/h4-9,12,17,21-22H,10-11,13-14H2,1-3H3
InChIKey
MOMQGKSUJWXOAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-(3,4-Dimethoxyphenyl)ethylamino]-3-(4-methylphenoxy)propan-2-ol
CAS: 54738-08-8
CID: 102417587
Formula: C20H27NO4
MW: 345.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight345.4
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass345.19400834
Monoisotopic Mass345.19400834
Topological Polar Surface Area60 Ų
Heavy Atom Count25
Formal Charge0
Complexity347
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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