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Chemical ID: 7104997
Chemical ID:
7104997
Name [?]:
N-[(3,5-dibromo-2-ethoxy-phenyl)methyl]prop-2-en-1-amine
SMILES [?]:
CCOc1c(cc(cc1Br)Br)CNCC=C
InChi [?]:
InChI=1/C12H15Br2NO/c1-3-5-15-8-9-6-10(13)7-11(14)12(9)16-4-2/h3,6-7,15H,1,4-5,8H2,2H3
InChi Info:
AuxInfo=1/0/N:16,1,15,2,14,6,8,12,5,7,9,4,11,10,13,3/rA:16nCCOCCCCCCBrBrCNCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s5;s12;s13;s14;d15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15Br2NO |
All Atoms: | 31 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.21831 |
Area: | 452.402 |
Solvation: | -2.09174 |
Coulombic: | -18.7575 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.062 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.08 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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