Chemical ID: 7120815

CC(COC)[NH2+]Cc1cccc(c1)Br
Chemical ID:
7120815
Name [?]:
(3-bromophenyl)methyl-(2-methoxy-1-methyl-ethyl)-ammonium
SMILES [?]:
CC(COC)[NH2+]Cc1cccc(c1)Br
InChi [?]:
InChI=1/C11H16BrNO/c1-9(8-14-2)13-7-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,5,10,9,11,13,7,3,2,8,12,14,6,4/rA:14cCCCOCN+CCCCCCCBr/rB:s1;s2;s3;s4;s2;s6;s7;s8;d9;s10;d11;d8s12;s12;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H17BrNO+
All Atoms:31
Heavy Atoms:14
Chiral Atoms:1
ZAP Information [?]
Total:-22.7527
Area:408.933
Solvation:-32.9761
Coulombic:24.5802
Bond Count [?]
All:14
Single:11
Double:3
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:259.163
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:2.6
LogP (Chemaxon):2.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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