ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4256085

Chemical ID:

4256085

Name [?]:

1-(4-chloro-3-methyl-phenoxy)-3-(2,6-dimethyl-1-piperidyl)-propan-2-ol

SMILES [?]:

Cc1cc(ccc1Cl)OCC(CN2C(CCCC2C)C)O

InChi [?]:

InChI=1/C17H26ClNO2/c1-12-9-16(7-8-17(12)18)21-11-15(20)10-19-13(2)5-4-6-14(19)3/h7-9,13-15,20H,4-6,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,20,16,17,15,5,6,3,12,10,2,18,14,11,4,7,8,13,21,9/E:(2,3)(5,6)(13,14)/rA:21cCCCCCCCClOCCCNCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s18;s14;s11;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₆ClNO₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	3

ZAP Information [?]

Total:	8.55484
Area:	516.427
Solvation:	-4.35582
Coulombic:	-29.6725

Bond Count [?]

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

Chemical Properties

Molecular Weight:	311.847
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.75
LogP (Chemaxon):	3.93

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