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Chemical ID: 6461175
Chemical ID:
6461175
Name [?]:
4-[(4-benzyloxy-3-bromo-5-ethoxy-phenyl)methylamino]phenol
SMILES [?]:
CCOc1cc(cc(c1OCc2ccccc2)Br)CNc3ccc(cc3)O
InChi [?]:
InChI=1/C22H22BrNO3/c1-2-26-21-13-17(14-24-18-8-10-19(25)11-9-18)12-20(23)22(21)27-15-16-6-4-3-5-7-16/h3-13,24-25H,2,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,16,13,17,22,26,23,25,7,5,19,11,12,6,21,24,8,4,9,18,20,27,3,10/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCOCCCCCCOCCCCCCCBrCNCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s8;s6;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22BrNO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4715 |
Area: | 623.951 |
Solvation: | -5.12732 |
Coulombic: | -45.3711 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.319 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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