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

C12H13BrClN3O — CID 107581526

IUPACN-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Nc2nnc(CCCl)o2)cc(C)c1Br
InChIInChI=1S/C12H13BrClN3O/c1-7-5-9(6-8(2)11(7)13)15-12-17-16-10(18-12)3-4-14/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyTUSRMIZLKCECJA-UHFFFAOYSA-N
MW330.61 g/mol
LogP3.97
Rot. Bonds4

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

N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 107581526) has the molecular formula C12H13BrClN3O and a molecular weight of 330.61 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID107581526
Molecular FormulaC12H13BrClN3O
Molecular Weight330.61 g/mol
Exact Mass328.99
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCc1cc(Nc2nnc(CCCl)o2)cc(C)c1Br
InChIInChI=1S/C12H13BrClN3O/c1-7-5-9(6-8(2)11(7)13)15-12-17-16-10(18-12)3-4-14/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyTUSRMIZLKCECJA-UHFFFAOYSA-N
XLogP3.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.97
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

N-(2-bromo-3-methylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958287
5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 114250926
N-(4-bromo-3,5-dimethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 107581539
N-(2-bromophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956430
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
5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106956528
4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
CID 110456314
N-[(4-bromothiophen-2-yl)methyl]-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957991
5-(2-chloroethyl)-N-(2-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106956442
5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
5-(2-chloroethyl)-N-(2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106959118

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 107581526) is N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine is Cc1cc(Nc2nnc(CCCl)o2)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is TUSRMIZLKCECJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O/c1-7-5-9(6-8(2)11(7)13)15-12-17-16-10(18-12)3-4-14/h5-6H,3-4H2,1-2H3,(H,15,17).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 330.61 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 107581526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).