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Chemical ID: 5534734
Chemical ID:
5534734
Name [?]:
1-(1-phenylethylamino)-3-[phenyl-(p-tolyl)methoxy]-propan-2-ol
SMILES [?]:
Cc1ccc(cc1)C(c2ccccc2)OCC(CNC(C)c3ccccc3)O
InChi [?]:
InChI=1/C25H29NO2/c1-19-13-15-23(16-14-19)25(22-11-7-4-8-12-22)28-18-24(27)17-26-20(2)21-9-5-3-6-10-21/h3-16,20,24-27H,17-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,25,12,24,26,11,13,23,27,10,14,3,7,4,6,18,16,2,20,22,9,5,17,8,19,28,15/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:28cCCCCCCCCCCCCCCOCCCNCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s8;s15;s16;s17;s18;s19;s20;s20;s22;d23;s24;d25;d22s26;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H29NO2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.2726 |
Area: | 647.002 |
Solvation: | -4.90244 |
Coulombic: | -38.3585 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 375.503 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.92 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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