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Chemical ID: 7102460
Chemical ID:
7102460
Name [?]:
N-[(3-chloro-4,5-diethoxy-phenyl)methyl]adamantan-1-amine
SMILES [?]:
CCOc1cc(cc(c1OCC)Cl)CNC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C21H30ClNO2/c1-3-24-19-9-17(8-18(22)20(19)25-4-2)13-23-21-10-14-5-15(11-21)7-16(6-14)12-21/h8-9,14-16,23H,3-7,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,19,22,24,7,5,21,17,25,14,20,18,23,6,8,4,9,16,13,15,3,10/E:(5,6,7)(10,11,12)(14,15,16)/rA:25nCCOCCCCCCOCCClCNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s6;s14;s15;s16;s17;s18;s19;s16s20;s20;s22;s18s23;s16s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30ClNO2 |
All Atoms: | 55 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.675 |
Area: | 570.915 |
Solvation: | -3.59788 |
Coulombic: | -25.6961 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.921 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.44 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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