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Chemical ID: 4215347

Chemical ID:

4215347

Name [?]:

1-(3,4,5,6-tetrahydro-2H-pyridin-1-yl)-3-(2,4,6-trimethylphenoxy)-propan-2-ol

SMILES [?]:

Cc1cc(c(c(c1)C)OCC(C[NH+]2CCCCC2)O)C

InChi [?]:

InChI=1/C17H27NO2/c1-13-9-14(2)17(15(3)10-13)20-12-16(19)11-18-7-5-4-6-8-18/h9-10,16,19H,4-8,11-12H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,8,20,16,15,17,14,18,7,3,12,10,2,6,4,11,5,13,19,9/E:(2,3)(5,6)(7,8)(9,10)(14,15)/rA:20cCCCCCCCCOCCCN+CCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₈NO₂₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.0386
Area:	494.405
Solvation:	-32.3987
Coulombic:	4.59738

Bond Count [?]

All:	21
Single:	18
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	278.41
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.87
LogP (Chemaxon):	3.52

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