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Chemical ID: 7042774
Chemical ID:
7042774
Name [?]:
1-(3-methylphenoxy)-3-(1,1,3,3-tetramethylbutylamino)propan-2-ol
SMILES [?]:
Cc1cccc(c1)OCC(CNC(C)(C)CC(C)(C)C)O
InChi [?]:
InChI=1/C18H31NO2/c1-14-8-7-9-16(10-14)21-12-15(20)11-19-18(5,6)13-17(2,3)4/h7-10,15,19-20H,11-13H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,18,19,20,14,15,4,3,5,7,11,9,16,2,10,6,17,13,12,21,8/E:(2,3,4)(5,6)/rA:21cCCCCCCCOCCCNCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;s13;s13;s13;s16;s17;s17;s17;s10;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H31NO2 |
All Atoms: | 52 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.05943 |
Area: | 519.826 |
Solvation: | -3.9362 |
Coulombic: | -34.573 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 293.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.66 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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