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Chemical ID: 7110047
Chemical ID:
7110047
Name [?]:
1-(1-adamantyl)-N-[(2-benzyloxy-3-ethoxy-phenyl)methyl]ethanamine
SMILES [?]:
CCOc1cccc(c1OCc2ccccc2)CNC(C)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C28H37NO2/c1-3-30-26-11-7-10-25(27(26)31-19-21-8-5-4-6-9-21)18-29-20(2)28-15-22-12-23(16-28)14-24(13-22)17-28/h4-11,20,22-24,29H,3,12-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,15,14,16,6,13,17,7,5,25,28,30,27,23,31,18,11,20,12,26,24,29,8,4,9,22,19,3,10/E:(5,6)(8,9)(12,13,14)(15,16,17)(22,23,24)/rA:31cCCOCCCCCCOCCCCCCCCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s8;s18;s19;s20;s20;s22;s23;s24;s25;s22s26;s26;s28;s24s29;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37NO2 |
All Atoms: | 68 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8772 |
Area: | 634.047 |
Solvation: | -3.97397 |
Coulombic: | -27.9885 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.599 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.37 |
LogP (Chemaxon): | 5.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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