Chemical ID: 7123379

CC(C)(C)[NH2+]CC(COc1ccc(cc1)Cl)O
Chemical ID:
7123379
Name [?]:
[3-(4-chlorophenoxy)-2-hydroxy-propyl]-tert-butyl-ammonium
SMILES [?]:
CC(C)(C)[NH2+]CC(COc1ccc(cc1)Cl)O
InChi [?]:
InChI=1/C13H20ClNO2/c1-13(2,3)15-8-11(16)9-17-12-6-4-10(14)5-7-12/h4-7,11,15-16H,8-9H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,4,12,14,11,15,6,8,13,7,10,2,16,5,17,9/E:(1,2,3)(4,5)(6,7)/rA:17cCCCCN+CCCOCCCCCCClO/rB:s1;s2;s2;s2;s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s7;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H21ClNO2+
All Atoms:38
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:-24.2185
Area:469.395
Solvation:-35.9534
Coulombic:11.3457
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:2.8
LogP (Chemaxon):2.39

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