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

C11H11BrClN3O — CID 106958287

IUPACN-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cccc(Nc2nnc(CCCl)o2)c1Br
InChIInChI=1S/C11H11BrClN3O/c1-7-3-2-4-8(10(7)12)14-11-16-15-9(17-11)5-6-13/h2-4H,5-6H2,1H3,(H,14,16)
InChIKeyYAGXOSDULDDTCX-UHFFFAOYSA-N
MW316.59 g/mol
LogP3.67
Rot. Bonds4

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

N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106958287) has the molecular formula C11H11BrClN3O and a molecular weight of 316.59 g/mol. Its IUPAC name is N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106958287
Molecular FormulaC11H11BrClN3O
Molecular Weight316.59 g/mol
Exact Mass314.98
IUPAC NameN-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cccc(Nc2nnc(CCCl)o2)c1Br
InChIInChI=1S/C11H11BrClN3O/c1-7-3-2-4-8(10(7)12)14-11-16-15-9(17-11)5-6-13/h2-4H,5-6H2,1H3,(H,14,16)
InChIKeyYAGXOSDULDDTCX-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956430
N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 107581526
5-(2-chloroethyl)-N-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106959162
5-(2-chloroethyl)-N-(2-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956442
5-(2-chloroethyl)-N-(2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106959118
N-(5-bromo-2-fluorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956705
N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559
N-(2-bromophenyl)-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106956428
5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 114250926
5-[(4-chlorophenyl)methyl]-N-(2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 24866777
5-(aminomethyl)-N-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 106968307
5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 106957638

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 106958287) is N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine is Cc1cccc(Nc2nnc(CCCl)o2)c1Br.
What is the InChIKey of N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is YAGXOSDULDDTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3O/c1-7-3-2-4-8(10(7)12)14-11-16-15-9(17-11)5-6-13/h2-4H,5-6H2,1H3,(H,14,16).
What are the key properties of N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 316.59 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).