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Chemical ID: 5253294
Chemical ID:
5253294
Name [?]:
N,N-dibenzyl-3-methoxy-aniline
SMILES [?]:
COc1cccc(c1)N(Cc2ccccc2)Cc3ccccc3
InChi [?]:
InChI=1/C21H21NO/c1-23-21-14-8-13-20(15-21)22(16-18-9-4-2-5-10-18)17-19-11-6-3-7-12-19/h2-15H,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,21,13,15,20,22,5,12,16,19,23,6,4,8,10,17,11,18,7,3,9,2/E:(2,3)(4,5,6,7)(9,10,11,12)(16,17)(18,19)/rA:23nCOCCCCCCNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21NO |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83238 |
Area: | 513.698 |
Solvation: | -3.01007 |
Coulombic: | -17.8091 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.398 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.57 |
LogP (Chemaxon): | 5.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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