Chemical ID: 3918347

Cc1ccc(cc1)c2c(n3ccccc3n2)NC(C)(C)C
Chemical ID:
3918347
Name [?]:
8-(p-tolyl)-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccc(cc1)c2c(n3ccccc3n2)NC(C)(C)C
InChi [?]:
InChI=1/C18H21N3/c1-13-8-10-14(11-9-13)16-17(20-18(2,3)4)21-12-6-5-7-15(21)19-16/h5-12,20H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,20,21,13,12,14,3,7,4,6,11,2,5,15,8,9,18,16,17,10/E:(2,3,4)(8,9)(10,11)/rA:21nCCCCCCCCCNCCCCCNNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s9;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21N3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.91268
Area:457.984
Solvation:-1.53693
Coulombic:-25.7861
Bond Count [?]
All:23
Single:16
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:279.38
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:4.82
LogP (Chemaxon):4.24

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Descriptor Annotations

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