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Chemical ID: 4181450
Chemical ID:
4181450
Name [?]:
4-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-aniline
SMILES [?]:
Cc1cc(ccc1Br)NCc2ccc(cc2OC)OC
InChi [?]:
InChI=1/C16H18BrNO2/c1-11-8-13(5-7-15(11)17)18-10-12-4-6-14(19-2)9-16(12)20-3/h4-9,18H,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,18,12,5,13,6,3,15,10,2,11,4,14,7,16,8,9,19,17/rA:20nCCCCCCCBrNCCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrNO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69776 |
Area: | 495.456 |
Solvation: | -3.68863 |
Coulombic: | -27.208 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.224 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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