Chemical ID: 6741793

CCN(CC)c1ccc(cc1)CNc2ccc(c[nH+]2)Br
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue