ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4411821

Chemical ID:

4411821

Name [?]:

3-(3,4-dichlorophenoxy)-N,N-diethyl-propan-1-amine

SMILES [?]:

CCN(CC)CCCOc1ccc(c(c1)Cl)Cl

InChi [?]:

InChI=1/C13H19Cl2NO/c1-3-16(4-2)8-5-9-17-11-6-7-12(14)13(15)10-11/h6-7,10H,3-5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,7,11,12,6,8,15,10,13,14,17,16,3,9/E:(1,2)(3,4)/rA:17nCCNCCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉Cl₂NO
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.91204
Area:	489.967
Solvation:	-2.33712
Coulombic:	-13.876

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	276.202
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.24
LogP (Chemaxon):	3.55

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