ChemDB: Chemical Search
Download
Chemical ID: 4176741
Chemical ID:
4176741
Name [?]:
N,N-diethyl-3-(4-iodophenoxy)-propan-1-amine
SMILES [?]:
CCN(CC)CCCOc1ccc(cc1)I
InChi [?]:
InChI=1/C13H20INO/c1-3-15(4-2)10-5-11-16-13-8-6-12(14)7-9-13/h6-9H,3-5,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,7,12,14,11,15,6,8,13,10,16,3,9/E:(1,2)(3,4)(6,7)(8,9)/rA:16nCCNCCCCCOCCCCCCI/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20INO |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.67976 |
Area: | 476.863 |
Solvation: | -2.24181 |
Coulombic: | -13.6463 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 333.208 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.5 |
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 |
---|