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Chemical ID: 7273739
Chemical ID:
7273739
Name [?]:
1-(4-phenylphenoxy)-3-prop-2-ynylamino-propan-2-ol
SMILES [?]:
C#CCNCC(COc1ccc(cc1)c2ccccc2)O
InChi [?]:
InChI=1/C18H19NO2/c1-2-12-19-13-17(20)14-21-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h1,3-11,17,19-20H,12-14H2
InChi Info:
AuxInfo=1/0/N:1,2,18,17,19,16,20,11,13,10,14,3,5,7,15,12,6,9,4,21,8/E:(4,5)(6,7)(8,9)(10,11)/rA:21cCCCNCCCOCCCCCCCCCCCCO/rB:t1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;d18;d15s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO2 |
All Atoms: | 40 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.91221 |
Area: | 529.915 |
Solvation: | -5.33567 |
Coulombic: | -36.159 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 281.349 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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