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Chemical ID: 5045357
Chemical ID:
5045357
Name [?]:
2-benzylamino-4,6-dimethyl-pyridine-3-carbonitrile
SMILES [?]:
Cc1cc(nc(c1C#N)NCc2ccccc2)C
InChi [?]:
InChI=1/C15H15N3/c1-11-8-12(2)18-15(14(11)9-16)17-10-13-6-4-3-5-7-13/h3-8H,10H2,1-2H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,18,15,14,16,13,17,3,8,11,2,4,12,7,6,9,10,5/E:(4,5)(6,7)/rA:18nCCCCNCCCNNCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;t8;s6;s10;s11;s12;d13;s14;d15;d12s16;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H15N3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.54387 |
Area: | 449.802 |
Solvation: | -1.70119 |
Coulombic: | -22.1971 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 237.3 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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