3OO

3-bromo-N-[3-(tert-butylamino)propyl]benzamide

Created:2014-09-30
Last modified:  2014-10-15

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count39
Aromatic Bond Count6
2D diagram of 3OO

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Chemical Component Summary

Name3-bromo-N-[3-(tert-butylamino)propyl]benzamide
Systematic Name (OpenEye OEToolkits)3-bromanyl-N-[3-(tert-butylamino)propyl]benzamide
FormulaC14 H21 Br N2 O
Molecular Weight313.233
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(c1cc(Br)ccc1)NCCCNC(C)(C)C
SMILESCACTVS3.385CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
SMILESOpenEye OEToolkits1.7.6CC(C)(C)NCCCNC(=O)c1cccc(c1)Br
Canonical SMILESCACTVS3.385 CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C)NCCCNC(=O)c1cccc(c1)Br
InChIInChI1.03 InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
InChIKeyInChI1.03 XUFUVCIZFNREBI-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 78673861
ChEMBL CHEMBL4172977