ChemDB: Chemical Search
Download
Chemical ID: 4413461
Chemical ID:
4413461
Name [?]:
1-[2-(4-sec-butylphenoxy)ethyl]pyrrolidine
SMILES [?]:
CCC(C)c1ccc(cc1)OCCN2CCCC2
InChi [?]:
InChI=1/C16H25NO/c1-3-14(2)15-6-8-16(9-7-15)18-13-12-17-10-4-5-11-17/h6-9,14H,3-5,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,16,17,6,10,7,9,15,18,13,12,3,5,8,14,11/E:(4,5)(6,7)(8,9)(10,11)/rA:18cCCCCCCCCCCOCCNCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H25NO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.86514 |
Area: | 468.329 |
Solvation: | -2.84308 |
Coulombic: | -13.7285 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 247.376 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.27 |
LogP (Chemaxon): | 3.69 |
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 |
---|