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Chemical ID: 4288573
Chemical ID:
4288573
Name [?]:
1-[(4-butoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILES [?]:
CCCCOc1ccc(cc1)CN2CCCC3C2CCCC3
InChi [?]:
InChI=1/C20H31NO/c1-2-3-15-22-19-12-10-17(11-13-19)16-21-14-6-8-18-7-4-5-9-20(18)21/h10-13,18,20H,2-9,14-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,21,20,15,22,16,19,8,10,7,11,14,4,12,9,17,6,18,13,5/E:(10,11)(12,13)/rA:22cCCCCOCCCCCCCNCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s16;s13s17;s18;s19;s20;s17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H31NO |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.825 |
Area: | 525.661 |
Solvation: | -2.31651 |
Coulombic: | -15.219 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 301.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.25 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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