N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

C11H11BrClN3O — CID 114026372

IUPACN-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2cc(Cl)ccc2Br)o1
InChIInChI=1S/C11H11BrClN3O/c1-2-14-6-10-15-16-11(17-10)8-5-7(13)3-4-9(8)12/h3-5,14H,2,6H2,1H3
InChIKeyUBCQUWRJLFUCDD-UHFFFAOYSA-N
MW316.59 g/mol
LogP3.26
Rot. Bonds4

About N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine

N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 114026372) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID114026372
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC NameN-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2cc(Cl)ccc2Br)o1
InChIInChI=1S/C11H11BrClN3O/c1-2-14-6-10-15-16-11(17-10)8-5-7(13)3-4-9(8)12/h3-5,14H,2,6H2,1H3
InChIKeyUBCQUWRJLFUCDD-UHFFFAOYSA-N
XLogP3.26
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(2-bromo-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137552
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 79756384
2-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 55043736
2-[5-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 82891184
N-[[5-(3-chloro-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 66474905
N-[[5-(2-bromo-4-chlorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 107994680
N-[[2-(2-bromo-5-chlorophenyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 66161660
N-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 60685576
N-[[5-(2,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 114375442
N-[[5-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 62137964
N-[[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 79206848
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-methylbutan-2-ol
CID 65106277

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 114026372) is N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-c2cc(Cl)ccc2Br)o1.
What is the InChIKey of N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is UBCQUWRJLFUCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-2-14-6-10-15-16-11(17-10)8-5-7(13)3-4-9(8)12/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 316.59 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-5-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 114026372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).