Chemical ID: 6187716

CCCCOc1cccc2c1CCN(C2=O)Cc3ccccc3C
Chemical ID:
6187716
Name [?]:
5-butoxy-2-(o-tolylmethyl)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCCOc1cccc2c1CCN(C2=O)Cc3ccccc3C
InChi [?]:
InChI=1/C21H25NO2/c1-3-4-14-24-20-11-7-10-19-18(20)12-13-22(21(19)23)15-17-9-6-5-8-16(17)2/h5-11H,3-4,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,3,21,20,8,22,19,9,7,12,13,4,17,23,18,11,10,6,15,14,16,5/rA:24nCCCCOCCCCCCCCNCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s10s14;d15;s14;s17;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25NO2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.9367
Area:549.486
Solvation:-2.80047
Coulombic:-27.5377
Bond Count [?]
All:26
Single:19
Double:7
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:323.429
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.83
LogP (Chemaxon):4.37

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue