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Chemical ID: 7100593
Chemical ID:
7100593
Name [?]:
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenyl-ethanamine
SMILES [?]:
CC(c1ccccc1)NCc2ccc(cc2)OCc3ccccc3Cl
InChi [?]:
InChI=1/C22H22ClNO/c1-17(19-7-3-2-4-8-19)24-15-18-11-13-21(14-12-18)25-16-20-9-5-6-10-22(20)23/h2-14,17,24H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,21,22,4,8,20,23,12,16,13,15,10,18,2,11,3,19,14,24,25,9,17/E:(3,4)(7,8)(11,12)(13,14)/rA:25cCCCCCCCCNCCCCCCCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClNO |
All Atoms: | 47 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4024 |
Area: | 598.1 |
Solvation: | -2.5501 |
Coulombic: | -21.578 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.869 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.02 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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