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Chemical ID: 7976240

Chemical ID:

7976240

Name [?]:

[3-chloro-4-[2-(2,4-dichlorophenoxy)ethoxy]-5-methoxy-phenyl]methanamine

SMILES [?]:

COc1cc(cc(c1OCCOc2ccc(cc2Cl)Cl)Cl)CN

InChi [?]:

InChI=1/C16H16Cl3NO3/c1-21-15-7-10(9-20)6-13(19)16(15)23-5-4-22-14-3-2-11(17)8-12(14)18/h2-3,6-8H,4-5,9,20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,11,10,6,4,17,22,5,16,18,7,13,3,8,20,19,21,23,2,12,9/rA:23nCOCCCCCCOCCOCCCCCCClClClCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s16;s7;s5;s22;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.669,-.3943,1.1211;1.1652,.5553,2.0003;1.8431,.1576,3.1375;2.0284,-1.1869,3.401;1.5362,-2.1401,2.5276;.8496,-1.7474,1.3886;.3644,-2.6829,.5286;-.959,-2.9986,.9655;-1.5655,-4.0514,.0356;-.8285,-5.2702,.1511;-1.4103,-6.1628,-.6933;-2.506,-5.7854,-1.4553;-3.0961,-6.6937,-2.3128;-2.595,-7.9797,-2.4123;-1.5022,-8.359,-1.6534;-.9051,-7.4514,-.7983;.4662,-7.9272,.1539;-3.3391,-9.1189,-3.4903;1.7712,-3.8274,2.8613;2.3817,1.1919,4.0919;1.3632,1.5016,5.1042;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆Cl₃NO₃
All Atoms:	39
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	8.39278
Area:	571.091
Solvation:	-5.88448
Coulombic:	-35.7259

Bond Count [?]

All:	40
Single:	34
Double:	6
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	376.661
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.17
LogP (Chemaxon):	3.83

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