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Chemical ID: 7106782
Chemical ID:
7106782
Name [?]:
N-[(3-bromo-5-ethoxy-4-methoxy-phenyl)methyl]-2-methoxy-ethanamine
SMILES [?]:
CCOc1cc(cc(c1OC)Br)CNCCOC
InChi [?]:
InChI=1/C13H20BrNO3/c1-4-18-12-8-10(9-15-5-6-16-2)7-11(14)13(12)17-3/h7-8,15H,4-6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,11,2,15,16,7,5,13,6,8,4,9,12,14,17,10,3/rA:18nCCOCCCCCCOCBrCNCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s8;s6;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO3 |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.37863 |
Area: | 488.32 |
Solvation: | -5.82936 |
Coulombic: | -30.7866 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 318.207 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.13 |
LogP (Chemaxon): | 2.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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