Chemical ID: 5928052

CCCCCc1c(n2cc(ccc2n1)Br)NC(C)(C)C
Chemical ID:
5928052
Name [?]:
3-bromo-8-pentyl-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCCCCc1c(n2cc(ccc2n1)Br)NC(C)(C)C
InChi [?]:
InChI=1/C16H24BrN3/c1-5-6-7-8-13-15(19-16(2,3)4)20-11-12(17)9-10-14(20)18-13/h9-11,19H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,19,20,2,3,4,5,11,12,9,10,6,13,7,17,15,14,16,8/E:(2,3,4)/rA:20nCCCCCCCNCCCCCNBrNCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s10;s7;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H24BrN3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:10.8928
Area:487.392
Solvation:-1.29203
Coulombic:-24.6093
Bond Count [?]
All:21
Single:17
Double:4
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:338.286
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:5.34
LogP (Chemaxon):4.47

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