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Chemical ID: 7100615
Chemical ID:
7100615
Name [?]:
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-phenyl-ethanamine
SMILES [?]:
CC(c1ccccc1)NCc2cc(ccc2OCc3ccc(cc3)Cl)Br
InChi [?]:
InChI=1/C22H21BrClNO/c1-16(18-5-3-2-4-6-18)25-14-19-13-20(23)9-12-22(19)26-15-17-7-10-21(24)11-8-17/h2-13,16,25H,14-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,8,20,24,14,21,23,15,12,10,18,2,19,3,11,13,22,16,26,25,9,17/E:(3,4)(5,6)(7,8)(10,11)/rA:26cCCCCCCCCNCCCCCCCOCCCCCCCClBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;s19;d20;s21;d22;d19s23;s22;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrClNO |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4523 |
Area: | 628.229 |
Solvation: | -3.25339 |
Coulombic: | -20.4151 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.765 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.81 |
LogP (Chemaxon): | 6.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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