Chemical ID: 6710497

Cc1cc(ccc1Cl)OCC(C[NH2+]C(C)(C)C)O
Chemical ID:
6710497
Name [?]:
[3-(4-chloro-3-methyl-phenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
Cc1cc(ccc1Cl)OCC(C[NH2+]C(C)(C)C)O
InChi [?]:
InChI=1/C14H22ClNO2/c1-10-7-12(5-6-13(10)15)18-9-11(17)8-16-14(2,3)4/h5-7,11,16-17H,8-9H2,1-4H3/p+1
InChi Info:
AuxInfo=1/1/N:1,15,16,17,5,6,3,12,10,2,11,4,7,14,8,13,18,9/E:(2,3,4)/rA:18cCCCCCCCClOCCCN+CCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;s13;s14;s14;s14;s11;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H23ClNO2+
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:-23.7493
Area:489.41
Solvation:-35.9846
Coulombic:11.4826
Bond Count [?]
All:18
Single:15
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:272.791
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:3.03
LogP (Chemaxon):2.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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