ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4286171

Chemical ID:

4286171

Name [?]:

1-(2,6-dimethylphenoxy)-3-(4-methyl-1-piperidyl)-propan-2-ol

SMILES [?]:

Cc1cccc(c1OCC(CN2CCC(CC2)C)O)C

InChi [?]:

InChI=1/C17H27NO2/c1-13-7-9-18(10-8-13)11-16(19)12-20-17-14(2)5-4-6-15(17)3/h4-6,13,16,19H,7-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:18,1,20,4,3,5,14,16,13,17,11,9,15,2,6,10,7,12,19,8/E:(2,3)(5,6)(7,8)(9,10)(14,15)/rA:20cCCCCCCCOCCCNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s15;s10;s6;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₇NO₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.23843
Area:	494.05
Solvation:	-4.11281
Coulombic:	-29.9563

Bond Count [?]

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

Chemical Properties

Molecular Weight:	277.402
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.94
LogP (Chemaxon):	3.39

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value