ChemDB: Chemical Search
Download
Chemical ID: 7102502
Chemical ID:
7102502
Name [?]:
N-[(3-bromo-4,5-dimethoxy-phenyl)methyl]-3,5-dimethyl-adamantan-1-amine
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)NCc4cc(c(c(c4)Br)OC)OC)C
InChi [?]:
InChI=1/C21H30BrNO2/c1-19-7-15-8-20(2,11-19)13-21(9-15,12-19)23-10-14-5-16(22)18(25-4)17(6-14)24-3/h5-6,15,23H,7-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,24,22,19,15,3,5,10,13,7,11,8,14,4,18,16,17,2,6,9,20,12,23,21/E:(1,2)(7,8)(12,13)(19,20)/rA:25cCCCCCCCCCCCNCCCCCCCBrOCOCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s18;s17;s21;s16;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30BrNO2 |
All Atoms: | 55 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.0435 |
Area: | 550.324 |
Solvation: | -3.71461 |
Coulombic: | -25.3469 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.98 |
LogP (Chemaxon): | 4.44 |
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 |
---|