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Chemical ID: 5339036

Chemical ID:

5339036

Name [?]:

N-[(4-benzyloxy-3-ethoxy-phenyl)methyl]-4-chloro-aniline

SMILES [?]:

CCOc1cc(ccc1OCc2ccccc2)CNc3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H22ClNO2/c1-2-25-22-14-18(15-24-20-11-9-19(23)10-12-20)8-13-21(22)26-16-17-6-4-3-5-7-17/h3-14,24H,2,15-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,15,14,16,13,17,7,22,24,21,25,8,5,18,11,12,6,23,20,9,4,26,19,3,10/E:(4,5)(6,7)(9,10)(11,12)/rA:26nCCOCCCCCCOCCCCCCCCNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s6;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClNO₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7044
Area:	624.946
Solvation:	-4.91927
Coulombic:	-29.7805

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	367.868
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.69
LogP (Chemaxon):	5.53

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