N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine

C13H16BrClN4O — CID 106968579

IUPACN-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(Nc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C13H16BrClN4O/c1-13(2,3)16-7-11-18-19-12(20-11)17-10-5-4-8(14)6-9(10)15/h4-6,16H,7H2,1-3H3,(H,17,19)
InChIKeyHHLYMMVLHZQHLG-UHFFFAOYSA-N
MW359.66 g/mol
LogP4.12
Rot. Bonds4

About N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine

N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106968579) has the molecular formula C13H16BrClN4O and a molecular weight of 359.66 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106968579
Molecular FormulaC13H16BrClN4O
Molecular Weight359.66 g/mol
Exact Mass358.02
IUPAC NameN-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)(C)NCc1nnc(Nc2ccc(Br)cc2Cl)o1
InChIInChI=1S/C13H16BrClN4O/c1-13(2,3)16-7-11-18-19-12(20-11)17-10-5-4-8(14)6-9(10)15/h4-6,16H,7H2,1-3H3,(H,17,19)
InChIKeyHHLYMMVLHZQHLG-UHFFFAOYSA-N
XLogP4.12
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559
5-[(tert-butylamino)methyl]-N-(5-chloro-2-fluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106968953
5-[(tert-butylamino)methyl]-N-(5-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966090
N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106960704
N-(4-bromo-2-chlorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956558
5-[(tert-butylamino)methyl]-N-(3-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106967981
N-[[5-(2,5-dibromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 114375442
5-[(tert-butylamino)methyl]-N-(2,4,6-trimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966186
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967
5-[(tert-butylamino)methyl]-N-(2,3-dihydro-1H-inden-5-yl)-1,3,4-oxadiazol-2-amine
CID 106966786
5-[(tert-butylamino)methyl]-N-(3-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106968457
N-(2-chloro-4-fluorophenyl)-5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966927

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106968579) is N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)(C)NCc1nnc(Nc2ccc(Br)cc2Cl)o1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is HHLYMMVLHZQHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN4O/c1-13(2,3)16-7-11-18-19-12(20-11)17-10-5-4-8(14)6-9(10)15/h4-6,16H,7H2,1-3H3,(H,17,19).
What are the key properties of N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 359.66 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106968579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).