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Chemical ID: 6176770
Chemical ID:
6176770
Name [?]:
2-bromo-N-(2-methoxy-4-methyl-phenyl)-3-methyl-butanamide
SMILES [?]:
Cc1ccc(c(c1)OC)NC(=O)C(C(C)C)Br
InChi [?]:
InChI=1/C13H18BrNO2/c1-8(2)12(14)13(16)15-10-6-5-9(3)7-11(10)17-4/h5-8,12H,1-4H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:15,16,1,9,3,4,7,14,2,5,6,13,11,17,10,12,8/E:(1,2)/rA:17cCCCCCCCOCNCOCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s5;s10;d11;s11;s13;s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18BrNO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.37615 |
Area: | 444.169 |
Solvation: | -2.72808 |
Coulombic: | -29.4392 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 300.192 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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