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Chemical ID: 3918347
Chemical ID:
3918347
Name [?]:
8-(p-tolyl)-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccc(cc1)c2c(n3ccccc3n2)NC(C)(C)C
InChi [?]:
InChI=1/C18H21N3/c1-13-8-10-14(11-9-13)16-17(20-18(2,3)4)21-12-6-5-7-15(21)19-16/h5-12,20H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,20,21,13,12,14,3,7,4,6,11,2,5,15,8,9,18,16,17,10/E:(2,3,4)(8,9)(10,11)/rA:21nCCCCCCCCCNCCCCCNNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s9;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.91268 |
Area: | 457.984 |
Solvation: | -1.53693 |
Coulombic: | -25.7861 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.38 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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