Chemical ID: 6710496

Cc1cc(ccc1Cl)OCC(C[NH2+]C(C)C)O
Chemical ID:
6710496
Name [?]:
[3-(4-chloro-3-methyl-phenoxy)-2-hydroxy-propyl]-isopropyl-ammonium
SMILES [?]:
Cc1cc(ccc1Cl)OCC(C[NH2+]C(C)C)O
InChi [?]:
InChI=1/C13H20ClNO2/c1-9(2)15-7-11(16)8-17-12-4-5-13(14)10(3)6-12/h4-6,9,11,15-16H,7-8H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:15,16,1,5,6,3,12,10,14,2,11,4,7,8,13,17,9/E:(1,2)/rA:17cCCCCCCCClOCCCN+CCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;s11;s12;s13;s14;s14;s11;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H21ClNO2+
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:-25.1988
Area:473.002
Solvation:-37.0239
Coulombic:11.9341
Bond Count [?]
All:17
Single:14
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:258.764
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:2.61
LogP (Chemaxon):2.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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