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Chemical ID: 3918397
Chemical ID:
3918397
Name [?]:
N-isopropyl-4-methyl-8-(p-tolyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccc(cc1)c2c(n3ccc(cc3n2)C)NC(C)C
InChi [?]:
InChI=1/C18H21N3/c1-12(2)19-18-17(15-7-5-13(3)6-8-15)20-16-11-14(4)9-10-21(16)18/h5-12,19H,1-4H3
InChi Info:
AuxInfo=1/0/N:20,21,1,17,3,7,4,6,12,11,14,19,2,13,5,15,8,9,18,16,10/E:(1,2)(5,6)(7,8)/rA:21nCCCCCCCCCNCCCCCNCNCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s13;s9;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.412 |
Area: | 479.03 |
Solvation: | -1.56377 |
Coulombic: | -25.4869 |
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: | 4.76 |
LogP (Chemaxon): | 4.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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