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Chemical ID: 7285245
Chemical ID:
7285245
Name [?]:
2-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]ethanamine
SMILES [?]:
COc1ccc(cc1)CNCCC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C20H29NO/c1-22-19-4-2-15(3-5-19)14-21-7-6-20-11-16-8-17(12-20)10-18(9-16)13-20/h2-5,16-18,21H,6-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,12,11,16,19,21,18,14,22,9,6,17,15,20,3,13,10,2/E:(2,3)(4,5)(8,9,10)(11,12,13)(16,17,18)/rA:22nCOCCCCCCCNCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29NO |
All Atoms: | 51 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.283 |
Area: | 508.246 |
Solvation: | -2.42318 |
Coulombic: | -18.4675 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 299.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.12 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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