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Chemical ID: 7106713
Chemical ID:
7106713
Name [?]:
N-[(3-bromo-4-ethoxy-5-methoxy-phenyl)methyl]-2-methoxy-ethanamine
SMILES [?]:
CCOc1c(cc(cc1Br)CNCCOC)OC
InChi [?]:
InChI=1/C13H20BrNO3/c1-4-18-13-11(14)7-10(8-12(13)17-3)9-15-5-6-16-2/h7-8,15H,4-6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,18,2,13,14,8,6,11,7,9,5,4,10,12,15,17,3/rA:18nCCOCCCCCCBrCNCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s11;s12;s13;s14;s15;s5;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H20BrNO3 |
All Atoms: | 38 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26968 |
Area: | 485.451 |
Solvation: | -5.8666 |
Coulombic: | -30.7734 |
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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