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Chemical ID: 7973505
Chemical ID:
7973505
Name [?]:
2-(3,5-dimethylpyrazol-1-yl)-1-(4-isopropylphenyl)-ethanamine
SMILES [?]:
Cc1cc(n(n1)C[C@H](c2ccc(cc2)C(C)C)N)C
InChi [?]:
InChI=1/C16H23N3/c1-11(2)14-5-7-15(8-6-14)16(17)10-19-13(4)9-12(3)18-19/h5-9,11,16H,10,17H2,1-4H3/t16-/m1/s1
InChi Info:
AuxInfo=1/0/N:16,17,1,19,11,13,10,14,3,7,15,2,4,12,9,8,18,6,5/E:(1,2)(5,6)(7,8)/it:im/rA:19cCCCCNNCCCCCCCCCCCNC/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s15;s8;s4;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.008,-.8179,-1.1355;.0279,-2.1072,-.7249;.0343,-2.109,.6245;.0231,-.7768,1.0576;.0548,-3.2948,1.4847;1.5043,-3.6875,1.7773;1.5277,-4.9758,2.5589;1.2871,-4.9629,3.9201;1.3086,-6.1446,4.637;1.5701,-7.3393,3.9926;1.8098,-7.3523,2.6313;1.7841,-6.1711,1.9136;1.5945,-8.6274,4.7744;.5322,-9.5797,4.2215;2.9751,-9.2747,4.6479;2.1501,-2.6269,2.5621;.0401,-3.323,-1.6152;
Chemical Details
Atom Count
Formula: | C16H23N3 |
All Atoms: | 42 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.38449 |
Area: | 477.165 |
Solvation: | -2.54464 |
Coulombic: | -16.9195 |
Bond Count [?]
All: | 43 |
Single: | 38 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 257.374 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.42 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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