ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4339771

Chemical ID:

4339771

Name [?]:

1-(2,5-dimethylphenoxy)-3-(2,6-dimethyl-1-piperidyl)-propan-2-ol

SMILES [?]:

Cc1ccc(c(c1)OCC(CN2C(CCCC2C)C)O)C

InChi [?]:

InChI=1/C18H29NO2/c1-13-8-9-14(2)18(10-13)21-12-17(20)11-19-15(3)6-5-7-16(19)4/h8-10,15-17,20H,5-7,11-12H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,21,18,19,15,16,14,3,4,7,11,9,2,5,17,13,10,6,12,20,8/E:(3,4)(6,7)(15,16)/rA:21cCCCCCCCOCCCNCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s12s16;s17;s13;s10;s5;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.35187
Area:	506.571
Solvation:	-4.31242
Coulombic:	-29.5559

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:	3.56
LogP (Chemaxon):	3.88

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