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Chemical ID: 5013226
Chemical ID:
5013226
Name [?]:
2,5-bis(cyclohexylaminomethyl)benzene-1,4-diol
SMILES [?]:
c1c(c(cc(c1O)CNC2CCCCC2)O)CNC3CCCCC3
InChi [?]:
InChI=1/C20H32N2O2/c23-19-12-16(14-22-18-9-5-2-6-10-18)20(24)11-15(19)13-21-17-7-3-1-4-8-17/h11-12,17-18,21-24H,1-10,13-14H2
InChi Info:
AuxInfo=1/0/N:13,22,12,14,21,23,11,15,20,24,4,1,8,17,5,2,10,19,6,3,9,18,7,16/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:24nCCCCCCOCNCCCCCCOCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s10;s11;s12;s13;s10s14;s3;s2;s17;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H32N2O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8434 |
Area: | 564.872 |
Solvation: | -3.27844 |
Coulombic: | -50.8024 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.48 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 4 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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