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Chemical ID: 6420747
Chemical ID:
6420747
Name [?]:
3-(4-bromophenyl)-N,N-dimethyl-3-(3-pyridyl)prop-2-en-1-amine
SMILES [?]:
CN(C)CC=C(c1ccc(cc1)Br)c2cccnc2
InChi [?]:
InChI=1/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,15,8,12,9,11,5,17,4,19,7,14,10,6,13,18,2/E:(1,2)(5,6)(7,8)/rA:19nCNCCCCCCCCCCBrCCCCNC/rB:s1;s2;s2;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s6;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17BrN2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.88444 |
Area: | 478.677 |
Solvation: | -2.08248 |
Coulombic: | -11.9796 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 317.224 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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