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

C12H14BrClN4O — CID 106960704

IUPACN-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(Nc2cc(Br)ccc2Cl)o1
InChIInChI=1S/C12H14BrClN4O/c1-7(2)15-6-11-17-18-12(19-11)16-10-5-8(13)3-4-9(10)14/h3-5,7,15H,6H2,1-2H3,(H,16,18)
InChIKeyBJZBQPJSHZBVFC-UHFFFAOYSA-N
MW345.63 g/mol
LogP3.73
Rot. Bonds5

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

N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106960704) has the molecular formula C12H14BrClN4O and a molecular weight of 345.63 g/mol. Its IUPAC name is N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106960704
Molecular FormulaC12H14BrClN4O
Molecular Weight345.63 g/mol
Exact Mass344.00
IUPAC NameN-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
SMILESCC(C)NCc1nnc(Nc2cc(Br)ccc2Cl)o1
InChIInChI=1S/C12H14BrClN4O/c1-7(2)15-6-11-17-18-12(19-11)16-10-5-8(13)3-4-9(10)14/h3-5,7,15H,6H2,1-2H3,(H,16,18)
InChIKeyBJZBQPJSHZBVFC-UHFFFAOYSA-N
XLogP3.73
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-5-fluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107532091
N-(2,3-dichlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106967190
N-(2-bromophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968057
N-(4-bromo-2,6-dimethylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966047
N-(4-bromo-2-chlorophenyl)-5-[(tert-butylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968579
N-(4-chloro-2-methoxy-5-methylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966366
N-[1-(4-bromophenyl)ethyl]-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106971273
N-(2,3-difluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969724
N-(2-chloro-5-methoxyphenyl)-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969893
N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559
N-(5-bromo-2-methoxyphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106960031
N-[[5-(5-bromo-2-iodophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 114032235

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine (CID 106960704) is N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is CC(C)NCc1nnc(Nc2cc(Br)ccc2Cl)o1.
What is the InChIKey of N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is BJZBQPJSHZBVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN4O/c1-7(2)15-6-11-17-18-12(19-11)16-10-5-8(13)3-4-9(10)14/h3-5,7,15H,6H2,1-2H3,(H,16,18).
What are the key properties of N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine?
N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 345.63 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chlorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106960704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).