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Chemical ID: 7102396
Chemical ID:
7102396
Name [?]:
1-(1-adamantyl)-N-[(2-ethoxy-3-methoxy-phenyl)methyl]ethanamine
SMILES [?]:
CCOc1c(cccc1OC)CNC(C)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C22H33NO2/c1-4-25-21-19(6-5-7-20(21)24-3)14-23-15(2)22-11-16-8-17(12-22)10-18(9-16)13-22/h5-7,15-18,23H,4,8-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,15,11,2,7,6,8,19,22,24,21,17,25,12,14,20,18,23,5,9,4,16,13,10,3/E:(8,9,10)(11,12,13)(16,17,18)/rA:25cCCOCCCCCCOCCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s5;s12;s13;s14;s14;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H33NO2 |
All Atoms: | 58 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.82557 |
Area: | 539.063 |
Solvation: | -3.65101 |
Coulombic: | -25.8863 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 343.503 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.66 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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