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Chemical ID: 5553546
Chemical ID:
5553546
Name [?]:
N-[(4-bromophenyl)methyl]-1-(2,4-dimethoxy-3-methyl-phenyl)-methanamine
SMILES [?]:
Cc1c(ccc(c1OC)CNCc2ccc(cc2)Br)OC
InChi [?]:
InChI=1/C17H20BrNO2/c1-12-16(20-2)9-6-14(17(12)21-3)11-19-10-13-4-7-15(18)8-5-13/h4-9,19H,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,9,14,18,5,15,17,4,12,10,2,13,6,16,3,7,19,11,20,8/E:(4,5)(7,8)/rA:21nCCCCCCCOCCNCCCCCCCBrOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s6;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s3;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20BrNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.20691 |
Area: | 516.791 |
Solvation: | -3.71287 |
Coulombic: | -25.1707 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.25 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.1 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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