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Chemical ID: 7102553
Chemical ID:
7102553
Name [?]:
2-[(3-bromo-4,5-dimethoxy-phenyl)methylamino]-2-methyl-propan-1-ol
SMILES [?]:
CC(C)(CO)NCc1cc(c(c(c1)Br)OC)OC
InChi [?]:
InChI=1/C13H20BrNO3/c1-13(2,8-16)15-7-9-5-10(14)12(18-4)11(6-9)17-3/h5-6,15-16H,7-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,18,16,13,9,7,4,8,12,10,11,2,14,6,5,17,15/E:(1,2)/rA:18nCCCCONCCCCCCCBrOCOC/rB:s1;s2;s2;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s10;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO3 |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.81607 |
Area: | 464.835 |
Solvation: | -4.8048 |
Coulombic: | -40.7518 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 318.207 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.06 |
LogP (Chemaxon): | 1.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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