Chemical ID: 3964635

Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N
Chemical ID:
3964635
Name [?]:
9-(p-tolyl)-7-tert-butyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-amine
SMILES [?]:
Cc1ccc(cc1)c2c3c(ncnc3n(n2)C(C)(C)C)N
InChi [?]:
InChI=1/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,18,19,20,3,7,4,6,12,2,5,9,8,10,14,17,21,11,13,16,15/E:(2,3,4)(5,6)(7,8)/rA:21nCCCCCCCCCCNCNCNNCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s14;d8s15;s15;s17;s17;s17;s10;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H19N5
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.98614
Area:466.068
Solvation:-1.66556
Coulombic:-34.4437
Bond Count [?]
All:23
Single:16
Double:7
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:281.356
H-Bond Donors:2
H-Bond Acceptors:1
XLogP:3.89
LogP (Chemaxon):3.31

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