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Chemical ID: 5019554
Chemical ID:
5019554
Name [?]:
2-butyl-1,3,3a,4,7,7a-hexahydroisoindole
SMILES [?]:
CCCCN1CC2CC=CCC2C1
InChi [?]:
InChI=1/C12H21N/c1-2-3-8-13-9-11-6-4-5-7-12(11)10-13/h4-5,11-12H,2-3,6-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,9,10,8,11,4,6,13,7,12,5/E:(4,5)(6,7)(9,10)(11,12)/rA:13cCCCCNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;s7s11;s5s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H21N |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.3761 |
Area: | 367.096 |
Solvation: | -0.801289 |
Coulombic: | -7.26922 |
Bond Count [?]
All: | 14 |
Single: | 13 |
Double: | 1 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 179.302 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.8 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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