ChemDB: Chemical Search
Download
Chemical ID: 4288651
Chemical ID:
4288651
Name [?]:
4-methoxy-N-(pyren-1-ylmethyl)aniline
SMILES [?]:
COc1ccc(cc1)NCc2ccc3ccc4cccc5c4c3c2cc5
InChi [?]:
InChI=1/C24H19NO/c1-26-21-12-10-20(11-13-21)25-15-19-8-7-18-6-5-16-3-2-4-17-9-14-22(19)24(18)23(16)17/h2-14,25H,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,16,15,13,12,26,5,7,4,8,25,10,17,21,14,11,6,3,24,22,23,9,2/E:(10,11)(12,13)/rA:26nCOCCCCCCNCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;d11s23;s24;s21d25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19NO |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4142 |
Area: | 535.978 |
Solvation: | -2.98521 |
Coulombic: | -22.6021 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 337.414 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.42 |
LogP (Chemaxon): | 5.47 |
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 |
---|