4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline

C14H12BrN3O3 — CID 61026556

IUPAC4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline
SMILESCNc1ccc(OCc2nnc(-c3ccc(Br)o3)o2)cc1
InChIInChI=1S/C14H12BrN3O3/c1-16-9-2-4-10(5-3-9)19-8-13-17-18-14(21-13)11-6-7-12(15)20-11/h2-7,16H,8H2,1H3
InChIKeyKXMVJSDCAJDBBF-UHFFFAOYSA-N
MW350.17 g/mol
LogP3.71
Rot. Bonds5

About 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline

4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline (PubChem CID 61026556) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline.

Molecular Properties

Compound Name4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline
PubChem CID61026556
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline
SMILESCNc1ccc(OCc2nnc(-c3ccc(Br)o3)o2)cc1
InChIInChI=1S/C14H12BrN3O3/c1-16-9-2-4-10(5-3-9)19-8-13-17-18-14(21-13)11-6-7-12(15)20-11/h2-7,16H,8H2,1H3
InChIKeyKXMVJSDCAJDBBF-UHFFFAOYSA-N
XLogP3.71
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 16545573
ethyl 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 112787993
methyl 3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]benzoate
CID 112788001
7-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-propan-2-ylchromen-2-one
CID 29357253
2-(5-bromofuran-2-yl)-5-[(2-iodophenoxy)methyl]-1,3,4-oxadiazole
CID 38878592
2-(5-bromofuran-2-yl)-5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazole
CID 26218065
N-[4-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]acetamide
CID 9353822
3-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-cyclopropylbenzamide
CID 112844134
2-[(4-bromophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 18859382
N-methyl-4-[(5-phenyl-1,3-oxazol-2-yl)methoxy]aniline
CID 61027840
2-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]ethanamine
CID 43249613
N'-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-4-chlorobenzenecarboximidamide
CID 43013401

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline?
The IUPAC name of 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline (CID 61026556) is 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline.
What is the SMILES notation for 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline?
The canonical SMILES for 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline is CNc1ccc(OCc2nnc(-c3ccc(Br)o3)o2)cc1.
What is the InChIKey of 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline?
The InChIKey is KXMVJSDCAJDBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-16-9-2-4-10(5-3-9)19-8-13-17-18-14(21-13)11-6-7-12(15)20-11/h2-7,16H,8H2,1H3.
What are the key properties of 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline?
4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline has a molecular weight of 350.17 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-bromofuran-2-yl)-1,3,4-oxadiazol-2-yl]methoxy]-N-methylaniline is sourced from PubChem (CID 61026556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).