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Chemical ID: 6741793
Chemical ID:
6741793
Name [?]:
5-bromo-N-[(4-diethylaminophenyl)methyl]-1H-pyridin-2-amine
SMILES [?]:
CCN(CC)c1ccc(cc1)CNc2ccc(c[nH+]2)Br
InChi [?]:
InChI=1/C16H20BrN3/c1-3-20(4-2)15-8-5-13(6-9-15)11-18-16-10-7-14(17)12-19-16/h5-10,12H,3-4,11H2,1-2H3,(H,18,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,8,10,16,7,11,15,12,18,9,17,6,14,20,13,19,3/E:(1,2)(3,4)(5,6)(8,9)/rA:20nCCNCCCCCCCCCNCCCCCN+Br/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21BrN3+ |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.7023 |
Area: | 511.055 |
Solvation: | -33.4787 |
Coulombic: | -11.5385 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.262 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.71 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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