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Chemical ID: 7102404
Chemical ID:
7102404
Name [?]:
1-(1-adamantyl)-N-[(3,4-diethoxyphenyl)methyl]ethanamine
SMILES [?]:
CCOc1ccc(cc1OCC)CNC(C)C23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C23H35NO2/c1-4-25-21-7-6-17(11-22(21)26-5-2)15-24-16(3)23-12-18-8-19(13-23)10-20(9-18)14-23/h6-7,11,16,18-20,24H,4-5,8-10,12-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,16,2,11,6,5,20,23,25,8,22,18,26,13,15,7,21,19,24,4,9,17,14,3,10/E:(8,9,10)(12,13,14)(18,19,20)/rA:26cCCOCCCCCCOCCCNCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;s15;s17;s18;s19;s20;s17s21;s21;s23;s19s24;s17s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H35NO2 |
All Atoms: | 61 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4117 |
Area: | 585.393 |
Solvation: | -4.22311 |
Coulombic: | -25.2082 |
Bond Count [?]
All: | 29 |
Single: | 26 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 357.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.09 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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