N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline

C16H14BrN3O — CID 110653370

IUPACN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline
SMILESBrc1ccc(NCc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C16H14BrN3O/c17-13-6-8-14(9-7-13)18-11-16-20-19-15(21-16)10-12-4-2-1-3-5-12/h1-9,18H,10-11H2
InChIKeyFMNSQRREJRMCEX-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.03
Rot. Bonds5

About N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline

N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline (PubChem CID 110653370) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline.

Molecular Properties

Compound NameN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline
PubChem CID110653370
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC NameN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline
SMILESBrc1ccc(NCc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C16H14BrN3O/c17-13-6-8-14(9-7-13)18-11-16-20-19-15(21-16)10-12-4-2-1-3-5-12/h1-9,18H,10-11H2
InChIKeyFMNSQRREJRMCEX-UHFFFAOYSA-N
XLogP4.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline?
The IUPAC name of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline (CID 110653370) is N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline.
What is the SMILES notation for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline?
The canonical SMILES for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline is Brc1ccc(NCc2nnc(Cc3ccccc3)o2)cc1.
What is the InChIKey of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline?
The InChIKey is FMNSQRREJRMCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c17-13-6-8-14(9-7-13)18-11-16-20-19-15(21-16)10-12-4-2-1-3-5-12/h1-9,18H,10-11H2.
What are the key properties of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline?
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline has a molecular weight of 344.21 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-4-bromoaniline is sourced from PubChem (CID 110653370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).