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Chemical ID: 4221100
Chemical ID:
4221100
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-4-phenyl-cyclohexan-1-amine
SMILES [?]:
c1ccc(cc1)C2CCC(CC2)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H23NO2/c1-2-4-16(5-3-1)17-7-9-18(10-8-17)21-13-15-6-11-19-20(12-15)23-14-22-19/h1-6,11-12,17-18,21H,7-10,13-14H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,16,8,12,9,11,17,20,14,22,15,4,7,10,18,19,13,23,21/E:(2,3)(4,5)(7,8)(9,10)/rA:23nCCCCCCCCCCCCNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23NO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1986 |
Area: | 526.816 |
Solvation: | -2.97182 |
Coulombic: | -28.0812 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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