ChemDB: Chemical Search
Download
Chemical ID: 4603961
Chemical ID:
4603961
Name [?]:
[1-(benzyloxymethyl)-2-diethylamino-ethyl] acetate
SMILES [?]:
CCN(CC)CC(COCc1ccccc1)OC(=O)C
InChi [?]:
InChI=1/C16H25NO3/c1-4-17(5-2)11-16(20-14(3)18)13-19-12-15-9-7-6-8-10-15/h6-10,16H,4-5,11-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,20,2,4,14,13,15,12,16,6,10,8,18,11,7,3,19,9,17/E:(1,2)(4,5)(7,8)(9,10)/rA:20cCCNCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s7;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.29149 |
Area: | 512.346 |
Solvation: | -4.51716 |
Coulombic: | -31.6389 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 279.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.21 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|