ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4327188

Chemical ID:

4327188

Name [?]:

1-(2,5-dimethylphenoxy)-3-(3,5-dimethyl-1-piperidyl)-propan-2-ol

SMILES [?]:

Cc1ccc(c(c1)OCC(CN2CC(CC(C2)C)C)O)C

InChi [?]:

InChI=1/C18H29NO2/c1-13-5-6-16(4)18(8-13)21-12-17(20)11-19-9-14(2)7-15(3)10-19/h5-6,8,14-15,17,20H,7,9-12H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,18,19,21,3,4,15,7,17,13,11,9,2,16,14,5,10,6,12,20,8/E:(2,3)(9,10)(14,15)/rA:21cCCCCCCCOCCCNCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s16;s14;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₉NO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	3

ZAP Information [?]

Total:	8.71758
Area:	522.248
Solvation:	-4.33862
Coulombic:	-29.7817

Bond Count [?]

All:	22
Single:	19
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	291.428
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.24
LogP (Chemaxon):	3.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value