ChemDB: Chemical Search
Download
Chemical ID: 7116396
Chemical ID:
7116396
Name [?]:
1-[(2-methoxy-5-methyl-phenyl)-(o-tolyl)methyl]piperazine
SMILES [?]:
Cc1ccc(c(c1)C(c2ccccc2C)N3CCNCC3)OC
InChi [?]:
InChI=1/C20H26N2O/c1-15-8-9-19(23-3)18(14-15)20(22-12-10-21-11-13-22)17-7-5-4-6-16(17)2/h4-9,14,20-21H,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,23,12,11,13,10,3,4,18,20,17,21,7,2,14,9,6,5,8,19,16,22/E:(10,11)(12,13)/rA:23cCCCCCCCCCCCCCCCNCCNCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;s8;s16;s17;s18;s19;s16s20;s5;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N2O |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0301 |
Area: | 495.375 |
Solvation: | -2.35423 |
Coulombic: | -23.979 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 310.433 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.54 |
LogP (Chemaxon): | 3.9 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|