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Chemical ID: 3918395
Chemical ID:
3918395
Name [?]:
8-(4-methoxyphenyl)-4-methyl-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H23N3O/c1-13-10-11-22-16(12-13)20-17(18(22)21-19(2,3)4)14-6-8-15(23-5)9-7-14/h6-12,21H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,23,17,21,18,20,3,4,7,2,16,19,6,9,10,12,8,11,5,22/E:(2,3,4)(6,7)(8,9)/rA:23nCCCCNCCNCCNCCCCCCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5913 |
Area: | 495.872 |
Solvation: | -2.80551 |
Coulombic: | -32.0523 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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