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Chemical ID: 5516478
Chemical ID:
5516478
Name [?]:
1-(2,4-dichlorophenoxy)-3-[[1-(1-piperidyl)cyclohexyl]methylamino]propan-2-ol
SMILES [?]:
c1cc(c(cc1Cl)Cl)OCC(CNCC2(CCCCC2)N3CCCCC3)O
InChi [?]:
InChI=1/C21H32Cl2N2O2/c22-17-7-8-20(19(23)13-17)27-15-18(26)14-24-16-21(9-3-1-4-10-21)25-11-5-2-6-12-25/h7-8,13,18,24,26H,1-6,9-12,14-16H2
InChi Info:
AuxInfo=1/0/N:18,24,17,19,23,25,1,2,16,20,22,26,5,12,10,14,6,11,4,3,15,7,8,13,21,27,9/E:(3,4)(5,6)(9,10)(11,12)/rA:27cCCCCCCClClOCCCNCCCCCCCNCCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s15;s21;s22;s23;s24;s21s25;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H32Cl2N2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5867 |
Area: | 646.786 |
Solvation: | -5.58296 |
Coulombic: | -38.0212 |
Bond Count [?]
All: | 29 |
Single: | 26 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 415.396 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.66 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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