Chemical ID: 5194242

CCOC(=O)CNCc1cccc(c1)Br
Chemical ID:
5194242
Name [?]:
ethyl 2-[(3-bromophenyl)methylamino]acetate
SMILES [?]:
CCOC(=O)CNCc1cccc(c1)Br
InChi [?]:
InChI=1/C11H14BrNO2/c1-2-15-11(14)8-13-7-9-4-3-5-10(12)6-9/h3-6,13H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,14,8,6,9,13,4,15,7,5,3/rA:15nCCOCOCNCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H14BrNO2
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:8.30879
Area:432.027
Solvation:-2.49189
Coulombic:-28.4792
Bond Count [?]
All:15
Single:11
Double:4
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:272.138
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.46
LogP (Chemaxon):2.28

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue