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Chemical ID: 7468073
Chemical ID:
7468073
Name [?]:
N-benzylideneamino-2-(2-bromo-4-tert-butyl-phenoxy)-acetamide
SMILES [?]:
CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NN=Cc2ccccc2
InChi [?]:
InChI=1/C19H21BrN2O2/c1-19(2,3)15-9-10-17(16(20)11-15)24-13-18(23)22-21-12-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,22,21,23,20,24,6,7,10,18,13,19,5,9,8,14,2,11,17,16,15,12/E:(1,2,3)(5,6)(7,8)/rA:24nCCCCCCCCCCBrOCCONNCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21BrN2O2 |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95523 |
Area: | 584.598 |
Solvation: | -5.65973 |
Coulombic: | -27.497 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.286 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.29 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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