ChemDB: Chemical Search
Download
Chemical ID: 7102490
Chemical ID:
7102490
Name [?]:
N-[(2,3-dimethoxyphenyl)methyl]-3,5-dimethyl-adamantan-1-amine
SMILES [?]:
CC12CC3CC(C1)(CC(C3)(C2)NCc4cccc(c4OC)OC)C
InChi [?]:
InChI=1/C21H31NO2/c1-19-8-15-9-20(2,12-19)14-21(10-15,13-19)22-11-16-6-5-7-17(23-3)18(16)24-4/h5-7,15,22H,8-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,23,21,16,15,17,3,5,10,13,7,11,8,4,14,18,19,2,6,9,12,22,20/E:(1,2)(8,9)(13,14)(19,20)/rA:24cCCCCCCCCCCCNCCCCCCCOCOCC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s4s9;s2s9;s9;s12;s13;s14;d15;s16;d17;d14s18;s19;s20;s18;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H31NO2 |
All Atoms: | 55 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.16317 |
Area: | 508.959 |
Solvation: | -3.56081 |
Coulombic: | -25.7206 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 329.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.19 |
LogP (Chemaxon): | 3.65 |
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 |
---|