ChemDB: Chemical Search
Download
Chemical ID: 7102408
Chemical ID:
7102408
Name [?]:
1-(1-adamantyl)-N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NCc4cc(c(c(c4)Br)OC)OC
InChi [?]:
InChI=1/C21H30BrNO2/c1-13(21-9-14-4-15(10-21)6-16(5-14)11-21)23-12-17-7-18(22)20(25-3)19(8-17)24-2/h7-8,13-16,23H,4-6,9-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,23,6,9,11,20,16,8,4,12,14,2,7,5,10,15,19,17,18,3,21,13,24,22/E:(4,5,6)(9,10,11)(14,15,16)/rA:25cCCCCCCCCCCCCNCCCCCCCBrOCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;s14;s15;d16;s17;d18;d15s19;s19;s18;s22;s17;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30BrNO2 |
All Atoms: | 55 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1768 |
Area: | 556.001 |
Solvation: | -3.7232 |
Coulombic: | -25.3798 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.04 |
LogP (Chemaxon): | 4.66 |
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 |
---|