ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4193977

Chemical ID:

4193977

Name [?]:

1-(4-chloro-3,5-dimethyl-phenoxy)-3-(2,6-dimethyl-1-piperidyl)-propan-2-ol

SMILES [?]:

Cc1cc(cc(c1Cl)C)OCC(CN2C(CCCC2C)C)O

InChi [?]:

InChI=1/C18H28ClNO2/c1-12-8-17(9-13(2)18(12)19)22-11-16(21)10-20-14(3)6-5-7-15(20)4/h8-9,14-16,21H,5-7,10-11H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,9,20,21,17,18,16,3,5,13,11,2,6,19,15,12,4,7,8,14,22,10/E:(1,2)(3,4)(6,7)(8,9)(12,13)(14,15)/rA:22cCCCCCCCClCOCCCNCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s19;s15;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₈ClNO₂
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	3

ZAP Information [?]

Total:	9.0341
Area:	533.676
Solvation:	-4.3078
Coulombic:	-29.6437

Bond Count [?]

All:	23
Single:	20
Double:	3
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	325.873
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.98
LogP (Chemaxon):	4.4

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