Chemical ID: 5019554

CCCCN1CC2CC=CCC2C1
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

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Descriptor Annotations

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