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Chemical ID: 7102456
Chemical ID:
7102456
Name [?]:
N-[(3-ethoxyphenyl)methyl]adamantan-1-amine
SMILES [?]:
CCOc1cccc(c1)CNC23CC4CC(C2)CC(C4)C3
InChi [?]:
InChI=1/C19H27NO/c1-2-21-18-5-3-4-14(9-18)13-20-19-10-15-6-16(11-19)8-17(7-15)12-19/h3-5,9,15-17,20H,2,6-8,10-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,7,5,15,18,20,9,17,13,21,10,8,16,14,19,4,12,11,3/E:(6,7,8)(10,11,12)(15,16,17)/rA:21nCCOCCCCCCCNCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27NO |
All Atoms: | 48 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.72075 |
Area: | 479.849 |
Solvation: | -2.27549 |
Coulombic: | -18.147 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.75 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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