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Chemical ID: 7109727

Chemical ID:

7109727

Name [?]:

N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)-methanamine

SMILES [?]:

COc1ccc(cc1)CNCc2ccc(cc2)OCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C22H22ClNO2/c1-25-21-10-4-17(5-11-21)14-24-15-18-6-12-22(13-7-18)26-16-19-2-8-20(23)9-3-19/h2-13,24H,14-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,25,5,7,13,17,22,24,4,8,14,16,9,11,19,6,12,20,23,3,15,26,10,2,18/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:26nCOCCCCCCCNCCCCCCCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClNO₂
All Atoms:	48
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2325
Area:	628.396
Solvation:	-4.47737
Coulombic:	-27.0037

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:	5.41
LogP (Chemaxon):	5.14

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