Chemical ID: 7110897

COc1cc(cc(c1OC)Br)CNC2CCCCCCC2
Chemical ID:
7110897
Name [?]:
N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]cyclooctanamine
SMILES [?]:
COc1cc(cc(c1OC)Br)CNC2CCCCCCC2
InChi [?]:
InChI=1/C17H26BrNO2/c1-20-16-11-13(10-15(18)17(16)21-2)12-19-14-8-6-4-3-5-7-9-14/h10-11,14,19H,3-9,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,18,17,19,16,20,15,21,6,4,12,5,14,7,3,8,11,13,2,9/E:(4,5)(6,7)(8,9)/rA:21nCOCCCCCCOCBrCNCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;s12;s13;s14;s15;s16;s17;s18;s19;s14s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H26BrNO2
All Atoms:47
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.08755
Area:514.689
Solvation:-3.77966
Coulombic:-25.3294
Bond Count [?]
All:22
Single:19
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:356.298
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.86
LogP (Chemaxon):4.24

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