N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine

C11H11BrClN3O — CID 106958341

IUPACN-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1ccc(Br)c(Nc2nnc(C(C)Cl)o2)c1
InChIInChI=1S/C11H11BrClN3O/c1-6-3-4-8(12)9(5-6)14-11-16-15-10(17-11)7(2)13/h3-5,7H,1-2H3,(H,14,16)
InChIKeyMJBNJKUHVMORAT-UHFFFAOYSA-N
MW316.59 g/mol
LogP4.18
Rot. Bonds3

About N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine

N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958341) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958341
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC NameN-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1ccc(Br)c(Nc2nnc(C(C)Cl)o2)c1
InChIInChI=1S/C11H11BrClN3O/c1-6-3-4-8(12)9(5-6)14-11-16-15-10(17-11)7(2)13/h3-5,7H,1-2H3,(H,14,16)
InChIKeyMJBNJKUHVMORAT-UHFFFAOYSA-N
XLogP4.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956414
N-(2-bromo-5-methylphenyl)-5-[1-(propylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106963884
N-(4-bromo-2-chlorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956558
N-(4-bromo-2-fluorophenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106959002
5-(1-chloroethyl)-N-(3-chloro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106958965
5-(1-chloroethyl)-N-(2-chloro-4-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 107605220
N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957945
N-(2-bromo-5-methylphenyl)-5-(propylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106963881
5-(1-chloroethyl)-N-(2,3-difluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956850
5-(1-aminoethyl)-N-(4-bromo-2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 107795977
5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106959040
5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
CID 106957474

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 106958341) is N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is Cc1ccc(Br)c(Nc2nnc(C(C)Cl)o2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is MJBNJKUHVMORAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-6-3-4-8(12)9(5-6)14-11-16-15-10(17-11)7(2)13/h3-5,7H,1-2H3,(H,14,16).
What are the key properties of N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 316.59 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).