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Chemical ID: 7975529
Chemical ID:
7975529
Name [?]:
[2-[2-(2,3,5-trimethylphenoxy)ethoxy]-1-naphthyl]methanamine
SMILES [?]:
Cc1cc(c(c(c1)OCCOc2ccc3ccccc3c2CN)C)C
InChi [?]:
InChI=1/C22H25NO2/c1-15-12-16(2)17(3)22(13-15)25-11-10-24-21-9-8-18-6-4-5-7-19(18)20(21)14-23/h4-9,12-13H,10-11,14,23H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,24,17,18,16,19,14,13,10,9,3,7,22,2,4,5,15,20,21,12,6,23,11,8/rA:25nCCCCCCCOCCOCCCCCCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s21;s22;s5;s4;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6883,-1.1997;.0244,-2.0706,-1.2107;.0391,-2.7719,-.0203;.0355,-2.0879,1.1864;.0229,-.7004,1.1947;.05,-2.7755,2.3585;.0418,-1.8046,3.407;.0574,-2.5163,4.7613;1.2887,-3.2256,4.9125;1.2449,-3.8341,6.1267;.1137,-3.6816,6.9346;.0403,-4.2781,8.1544;1.1143,-5.0604,8.6137;1.0716,-5.6914,9.8687;2.1291,-6.4419,10.2818;3.2575,-6.5957,9.4784;3.3345,-5.9998,8.2573;2.2618,-5.2168,7.7965;2.3039,-4.5912,6.5397;3.5128,-4.7503,5.6541;3.3349,-5.9239,4.7887;.0585,-4.2788,-.033;.0284,-2.8131,-2.5221;
Chemical Details
Atom Count
Formula: | C22H25NO2 |
All Atoms: | 50 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55524 |
Area: | 567.585 |
Solvation: | -4.63439 |
Coulombic: | -28.5427 |
Bond Count [?]
All: | 52 |
Single: | 44 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.439 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 4.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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