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Chemical ID: 7102558
Chemical ID:
7102558
Name [?]:
N-[(5-bromo-2-ethoxy-phenyl)methyl]-1-phenyl-ethanamine
SMILES [?]:
CCOc1ccc(cc1CNC(C)c2ccccc2)Br
InChi [?]:
InChI=1/C17H20BrNO/c1-3-20-17-10-9-16(18)11-15(17)12-19-13(2)14-7-5-4-6-8-14/h4-11,13,19H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,17,16,18,15,19,6,5,8,10,12,14,9,7,4,20,11,3/E:(5,6)(7,8)/rA:20cCCOCCCCCCCNCCCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s12;s14;d15;s16;d17;d14s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20BrNO |
All Atoms: | 40 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4053 |
Area: | 508.582 |
Solvation: | -2.30921 |
Coulombic: | -19.1363 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.91 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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