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Chemical ID: 7110897
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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