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Chemical ID: 5116242
Chemical ID:
5116242
Name [?]:
2-bromo-4-methyl-N-(2-pyridylmethyl)aniline
SMILES [?]:
Cc1ccc(c(c1)Br)NCc2ccccn2
InChi [?]:
InChI=1/C13H13BrN2/c1-10-5-6-13(12(14)8-10)16-9-11-4-2-3-7-15-11/h2-8,16H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,14,12,3,4,15,7,10,2,11,6,5,8,16,9/rA:16nCCCCCCCBrNCCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13BrN2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.76119 |
Area: | 421.715 |
Solvation: | -1.7817 |
Coulombic: | -18.0747 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 277.16 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.45 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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