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Chemical ID: 4518568
Chemical ID:
4518568
Name [?]:
1-[3-(3,4-dichlorophenyl)-1-adamantyl]ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)(C2)c4ccc(c(c4)Cl)Cl)N
InChi [?]:
InChI=1/C18H23Cl2N/c1-11(21)17-6-12-4-13(7-17)9-18(8-12,10-17)14-2-3-15(19)16(20)5-14/h2-3,5,11-13H,4,6-10,21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,6,18,4,8,11,9,12,2,5,7,13,16,17,3,10,20,19,21/E:(6,7)(8,9)(12,13)/rA:21cCCCCCCCCCCCCCCCCCCClClN/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s10;s13;d14;s15;d16;d13s17;s17;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23Cl2N |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.2081 |
Area: | 481.471 |
Solvation: | -0.828648 |
Coulombic: | -16.0452 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 324.287 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 6.11 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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