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Chemical ID: 4263234
Chemical ID:
4263234
Name [?]:
1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)(C2)c4ccc(cc4)Cl)N
InChi [?]:
InChI=1/C18H24ClN/c1-12(20)17-7-13-6-14(8-17)10-18(9-13,11-17)15-2-4-16(19)5-3-15/h2-5,12-14H,6-11,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,18,15,17,6,4,8,11,9,12,2,5,7,13,16,3,10,19,20/E:(2,3)(4,5)(7,8)(9,10)(13,14)/rA:20cCCCCCCCCCCCCCCCCCCClN/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s10;s13;d14;s15;d16;d13s17;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24ClN |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.4391 |
Area: | 452.949 |
Solvation: | -0.884647 |
Coulombic: | -15.8425 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 289.843 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 5.48 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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