Chemical ID: 6187437

CCCCOc1cccc2c1CCN(C2=O)CC
Chemical ID:
6187437
Name [?]:
5-butoxy-2-ethyl-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CCCCOc1cccc2c1CCN(C2=O)CC
InChi [?]:
InChI=1/C15H21NO2/c1-3-5-11-18-14-8-6-7-13-12(14)9-10-16(4-2)15(13)17/h6-8H,3-5,9-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,17,3,8,9,7,12,13,4,11,10,6,15,14,16,5/rA:18nCCCCOCCCCCCCCNCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s10s14;d15;s14;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H21NO2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.9489
Area:453.669
Solvation:-2.39283
Coulombic:-26.0469
Bond Count [?]
All:19
Single:15
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:247.333
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.1
LogP (Chemaxon):2.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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