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Chemical ID: 7110048
Chemical ID:
7110048
Name [?]:
N-[(2-benzyloxy-3-ethoxy-phenyl)methyl]cyclohexanamine
SMILES [?]:
CCOc1cccc(c1OCc2ccccc2)CNC3CCCCC3
InChi [?]:
InChI=1/C22H29NO2/c1-2-24-21-15-9-12-19(16-23-20-13-7-4-8-14-20)22(21)25-17-18-10-5-3-6-11-18/h3,5-6,9-12,15,20,23H,2,4,7-8,13-14,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,23,14,16,22,24,6,13,17,7,21,25,5,18,11,12,8,20,4,9,19,3,10/E:(5,6)(7,8)(10,11)(13,14)/rA:25nCCOCCCCCCOCCCCCCCCNCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s8;s18;s19;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29NO2 |
All Atoms: | 54 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.97024 |
Area: | 557.544 |
Solvation: | -3.96837 |
Coulombic: | -27.3555 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.06 |
LogP (Chemaxon): | 4.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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