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Chemical ID: 7357192
Chemical ID:
7357192
Name [?]:
1-[4-[3-(butyl-ethyl-amino)-2-hydroxy-propoxy]phenyl]ethanone
SMILES [?]:
CCCCN(CC)CC(COc1ccc(cc1)C(=O)C)O
InChi [?]:
InChI=1/C17H27NO3/c1-4-6-11-18(5-2)12-16(20)13-21-17-9-7-15(8-10-17)14(3)19/h7-10,16,20H,4-6,11-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,7,20,2,6,3,14,16,13,17,4,8,10,18,15,9,12,5,19,21,11/E:(7,8)(9,10)/rA:21cCCCCNCCCCCOCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s5;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27NO3 |
All Atoms: | 48 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.50392 |
Area: | 545.069 |
Solvation: | -5.12282 |
Coulombic: | -37.044 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 293.401 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.73 |
LogP (Chemaxon): | 2.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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