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SBE13 1mg

CAT: 0628-A21696-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A21696-1Size:1 mg
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CAS Number
775294-82-1

Chemical Information

N-(4-((6-chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine
CAS Number775294-82-1
PubChem CID4719406
IUPAC NameN-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
Molecular FormulaC24H27ClN2O4
Molecular Weight442.9
XLogP4.5
Topological Polar Surface Area61.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count31
Formal Charge0
Complexity500
SMILES
COC1=C(C=C(C=C1)CCNCC2=CC(=C(C=C2)OCC3=CN=C(C=C3)Cl)OC)OC
InChI
InChI=1S/C24H27ClN2O4/c1-28-20-7-4-17(12-22(20)29-2)10-11-26-14-18-5-8-21(23(13-18)30-3)31-16-19-6-9-24(25)27-15-19/h4-9,12-13,15,26H,10-11,14,16H2,1-3H3
InChIKey
XNPRQBVQOJZMMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(4-((6-chloropyridin-3-yl)methoxy)-3-methoxybenzyl)-2-(3,4-dimethoxyphenyl)ethanamine
CAS: 775294-82-1
CID: 4719406
Formula: C24H27ClN2O4
MW: 442.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.9
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass442.1659350
Monoisotopic Mass442.1659350
Topological Polar Surface Area61.8 Ų
Heavy Atom Count31
Formal Charge0
Complexity500
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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