Chemical ID: 7121196

CC(COC)[NH2+]Cc1cc(ccc1OC)Br
Chemical ID:
7121196
Name [?]:
(5-bromo-2-methoxy-phenyl)methyl-(2-methoxy-1-methyl-ethyl)-ammonium
SMILES [?]:
CC(COC)[NH2+]Cc1cc(ccc1OC)Br
InChi [?]:
InChI=1/C12H18BrNO2/c1-9(8-15-2)14-7-10-6-11(13)4-5-12(10)16-3/h4-6,9,14H,7-8H2,1-3H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,15,11,12,9,7,3,2,8,10,13,16,6,4,14/rA:16cCCCOCN+CCCCCCCOCBr/rB:s1;s2;s3;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H19BrNO2+
All Atoms:35
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:-20.3595
Area:436.727
Solvation:-31.2777
Coulombic:15.3853
Bond Count [?]
All:16
Single:13
Double:3
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:289.189
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:2.52
LogP (Chemaxon):2.36

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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