ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7513355

Chemical ID:

7513355

Name [?]:

1-[4-(2,3-dichlorophenoxy)butyl]piperidine

SMILES [?]:

c1cc(c(c(c1)Cl)Cl)OCCCCN2CCCCC2

InChi [?]:

InChI=1/C15H21Cl2NO/c16-13-7-6-8-14(15(13)17)19-12-5-4-11-18-9-2-1-3-10-18/h6-8H,1-5,9-12H2

InChi Info:

AuxInfo=1/0/N:17,16,18,12,11,1,6,2,15,19,13,10,5,3,4,7,8,14,9/E:(2,3)(9,10)/rA:19nCCCCCCClClOCCCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁Cl₂NO
All Atoms:	40
Heavy Atoms:	19
Chiral Atoms:	None

ZAP Information [?]

Total:	10.4225
Area:	513.649
Solvation:	-2.41871
Coulombic:	-14.6511

Bond Count [?]

All:	20
Single:	17
Double:	3
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.61
LogP (Chemaxon):	None

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

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

Chemical Mix	Source	External ID	Descriptor	Value