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Chemical ID: 4180271
Chemical ID:
4180271
Name [?]:
1-(4-chloro-3,5-dimethyl-phenoxy)-3-ethylamino-propan-2-ol
SMILES [?]:
CCNCC(COc1cc(c(c(c1)C)Cl)C)O
InChi [?]:
InChI=1/C13H20ClNO2/c1-4-15-7-11(16)8-17-12-5-9(2)13(14)10(3)6-12/h5-6,11,15-16H,4,7-8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,16,2,13,9,4,6,12,10,5,8,11,15,3,17,7/E:(2,3)(5,6)(9,10)/rA:17cCCNCCCOCCCCCCCClCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s10;s5;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20ClNO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.49382 |
Area: | 470.759 |
Solvation: | -4.27516 |
Coulombic: | -32.9721 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 257.756 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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