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Chemical ID: 4409436
Chemical ID:
4409436
Name [?]:
N-(4-bromo-2,6-dimethyl-phenyl)-3,4-dimethyl-benzamide
SMILES [?]:
Cc1ccc(cc1C)C(=O)Nc2c(cc(cc2C)Br)C
InChi [?]:
InChI=1/C17H18BrNO/c1-10-5-6-14(7-11(10)2)17(20)19-16-12(3)8-15(18)9-13(16)4/h5-9H,1-4H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,8,18,20,3,4,6,16,14,2,7,17,13,5,15,12,9,19,11,10/E:(3,4)(8,9)(12,13)/rA:20nCCCCCCCCCONCCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s15;s13;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrNO |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3722 |
Area: | 481.702 |
Solvation: | -1.67035 |
Coulombic: | -22.924 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 332.235 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.12 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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