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Chemical ID: 4183508
Chemical ID:
4183508
Name [?]:
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]aniline
SMILES [?]:
COc1cc(cc(c1)OC)CNc2ccc(cc2)Br
InChi [?]:
InChI=1/C15H16BrNO2/c1-18-14-7-11(8-15(9-14)19-2)10-17-13-5-3-12(16)4-6-13/h3-9,17H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,15,17,14,18,4,6,8,11,5,16,13,3,7,19,12,2,9/E:(1,2)(3,4)(5,6)(7,8)(14,15)(18,19)/rA:19nCOCCCCCCOCCNCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16BrNO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15864 |
Area: | 478.924 |
Solvation: | -3.81445 |
Coulombic: | -27.0515 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 322.197 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.01 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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