2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

C15H12BrN3O — CID 43152172

IUPAC2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H12BrN3O/c16-11-7-5-10(6-8-11)9-14-18-15(20-19-14)12-3-1-2-4-13(12)17/h1-8H,9,17H2
InChIKeyZADOACJOCPEZPE-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.67
Rot. Bonds3

About 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline

2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 43152172) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID43152172
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(Cc2ccc(Br)cc2)no1
InChIInChI=1S/C15H12BrN3O/c16-11-7-5-10(6-8-11)9-14-18-15(20-19-14)12-3-1-2-4-13(12)17/h1-8H,9,17H2
InChIKeyZADOACJOCPEZPE-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-amino-6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 136712675
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
2-methyl-3-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62947735
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
2-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61261410
2-methyl-6-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 62329723
[6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 81091063
4-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-fluoroaniline
CID 63188232
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136789880
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 81498941

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 43152172) is 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is Nc1ccccc1-c1nc(Cc2ccc(Br)cc2)no1.
What is the InChIKey of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ZADOACJOCPEZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c16-11-7-5-10(6-8-11)9-14-18-15(20-19-14)12-3-1-2-4-13(12)17/h1-8H,9,17H2.
What are the key properties of 2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline?
2-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline 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-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 43152172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).