N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine

C12H13BrCl2N4O2 — CID 106966991

IUPACN-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(Nc2c(Cl)cc(Br)cc2Cl)o1
InChIInChI=1S/C12H13BrCl2N4O2/c1-20-3-2-16-6-10-18-19-12(21-10)17-11-8(14)4-7(13)5-9(11)15/h4-5,16H,2-3,6H2,1H3,(H,17,19)
InChIKeyWBXNISHTPQSUTN-UHFFFAOYSA-N
MW396.07 g/mol
LogP3.62
Rot. Bonds7

About N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106966991) has the molecular formula C12H13BrCl2N4O2 and a molecular weight of 396.07 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106966991
Molecular FormulaC12H13BrCl2N4O2
Molecular Weight396.07 g/mol
Exact Mass393.96
IUPAC NameN-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCNCc1nnc(Nc2c(Cl)cc(Br)cc2Cl)o1
InChIInChI=1S/C12H13BrCl2N4O2/c1-20-3-2-16-6-10-18-19-12(21-10)17-11-8(14)4-7(13)5-9(11)15/h4-5,16H,2-3,6H2,1H3,(H,17,19)
InChIKeyWBXNISHTPQSUTN-UHFFFAOYSA-N
XLogP3.62
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.07
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4,6-difluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968551
5-[(2-methoxyethylamino)methyl]-N-(2,4,6-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106962501
N-(4-bromo-3,5-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107581539
N-(3-bromo-4-methylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106961468
N-(5-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968952
N-(2,6-difluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968469
N-(4-bromo-2,6-dichlorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966987
N-(3-chloro-2-fluorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968508
N-[(4-bromophenyl)methyl]-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968346
N-(3,4-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967269
N-(4-ethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968230
5-[(2-methoxyethylamino)methyl]-N-pyridazin-3-yl-1,3,4-oxadiazol-2-amine
CID 106965280

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106966991) is N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine is COCCNCc1nnc(Nc2c(Cl)cc(Br)cc2Cl)o1.
What is the InChIKey of N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is WBXNISHTPQSUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2N4O2/c1-20-3-2-16-6-10-18-19-12(21-10)17-11-8(14)4-7(13)5-9(11)15/h4-5,16H,2-3,6H2,1H3,(H,17,19).
What are the key properties of N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 396.07 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dichlorophenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106966991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).