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Chemical ID: 4256051

Chemical ID:

4256051

Name [?]:

1-(benzyl-(2-hydroxyethyl)amino)-3-(2,4-dimethylphenoxy)-propan-2-ol

SMILES [?]:

Cc1ccc(c(c1)C)OCC(CN(CCO)Cc2ccccc2)O

InChi [?]:

InChI=1/C20H27NO3/c1-16-8-9-20(17(2)12-16)24-15-19(23)14-21(10-11-22)13-18-6-4-3-5-7-18/h3-9,12,19,22-23H,10-11,13-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,21,20,22,19,23,3,4,14,15,7,17,12,10,2,6,18,11,5,13,16,24,9/E:(4,5)(6,7)/rA:24cCCCCCCCCOCCCNCCOCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s13;s14;s15;s13;s17;s18;d19;s20;d21;d18s22;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇NO₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	2

ZAP Information [?]

Total:	8.54065
Area:	571.006
Solvation:	-5.7345
Coulombic:	-47.2135

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	329.433
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.78
LogP (Chemaxon):	3.67

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value