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Chemical ID: 6644913
Chemical ID:
6644913
Name [?]:
4-[2-hydroxy-3-[2-(2-methylphenoxy)ethylamino]propoxy]-2,3,6-trimethyl-phenol
SMILES [?]:
Cc1ccccc1OCCNCC(COc2cc(c(c(c2C)C)O)C)O
InChi [?]:
InChI=1/C21H29NO4/c1-14-7-5-6-8-19(14)25-10-9-22-12-18(23)13-26-20-11-15(2)21(24)17(4)16(20)3/h5-8,11,18,22-24H,9-10,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,22,23,4,5,3,6,10,9,17,12,14,2,18,21,20,13,7,16,19,11,26,24,8,15/rA:26cCCCCCCCOCCNCCCOCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s20;s19;s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.94042 |
Area: | 620.74 |
Solvation: | -6.57808 |
Coulombic: | -56.2327 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.459 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 3.1 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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