2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline

C15H12BrN3O — CID 62073830

IUPAC2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
SMILESNc1ccc(Br)cc1-c1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H12BrN3O/c16-11-6-7-13(17)12(9-11)15-18-14(19-20-15)8-10-4-2-1-3-5-10/h1-7,9H,8,17H2
InChIKeyBTCFPJWVUQXBMP-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.67
Rot. Bonds3

About 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline

2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline (PubChem CID 62073830) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline.

Molecular Properties

Compound Name2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
PubChem CID62073830
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
SMILESNc1ccc(Br)cc1-c1nc(Cc2ccccc2)no1
InChIInChI=1S/C15H12BrN3O/c16-11-6-7-13(17)12(9-11)15-18-14(19-20-15)8-10-4-2-1-3-5-10/h1-7,9H,8,17H2
InChIKeyBTCFPJWVUQXBMP-UHFFFAOYSA-N
XLogP3.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 43152172
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-amine
CID 63618214
4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65131124
2-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712675
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-methylthiophen-2-amine
CID 63617374
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 43329960
4-methyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553436
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214
4-bromo-2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136905965

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline?
The IUPAC name of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline (CID 62073830) is 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline.
What is the SMILES notation for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline?
The canonical SMILES for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline is Nc1ccc(Br)cc1-c1nc(Cc2ccccc2)no1.
What is the InChIKey of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline?
The InChIKey is BTCFPJWVUQXBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-11-6-7-13(17)12(9-11)15-18-14(19-20-15)8-10-4-2-1-3-5-10/h1-7,9H,8,17H2.
What are the key properties of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline?
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline has a molecular weight of 330.19 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline is sourced from PubChem (CID 62073830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).