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Chemical ID: 5394250
Chemical ID:
5394250
Name [?]:
3-chloro-N-[(4-ethoxy-3-methoxy-phenyl)methyl]aniline
SMILES [?]:
CCOc1ccc(cc1OC)CNc2cccc(c2)Cl
InChi [?]:
InChI=1/C16H18ClNO2/c1-3-20-15-8-7-12(9-16(15)19-2)11-18-14-6-4-5-13(17)10-14/h4-10,18H,3,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,11,2,16,17,15,6,5,8,19,12,7,18,14,4,9,20,13,10,3/rA:20nCCOCCCCCCOCCNCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18ClNO2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.22935 |
Area: | 510.096 |
Solvation: | -4.52305 |
Coulombic: | -27.8143 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.772 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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