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Chemical ID: 4427473
Chemical ID:
4427473
Name [?]:
2-diethylaminoethyl 4-tert-butylbenzoate
SMILES [?]:
CCN(CC)CCOC(=O)c1ccc(cc1)C(C)(C)C
InChi [?]:
InChI=1/C17H27NO2/c1-6-18(7-2)12-13-20-16(19)14-8-10-15(11-9-14)17(3,4)5/h8-11H,6-7,12-13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,5,18,19,20,2,4,12,16,13,15,6,7,11,14,9,17,3,10,8/E:(1,2)(3,4,5)(6,7)(8,9)(10,11)/rA:20nCCNCCCCOCOCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27NO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8179 |
Area: | 516.796 |
Solvation: | -2.10197 |
Coulombic: | -27.0177 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 277.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.47 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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