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

C15H12ClN3O — CID 62535165

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H12ClN3O/c16-12-7-5-10(6-8-12)15-18-14(20-19-15)9-11-3-1-2-4-13(11)17/h1-8H,9,17H2
InChIKeyXRYGXOLVQRQMGW-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.56
Rot. Bonds3

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 62535165) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID62535165
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C15H12ClN3O/c16-12-7-5-10(6-8-12)15-18-14(20-19-15)9-11-3-1-2-4-13(11)17/h1-8H,9,17H2
InChIKeyXRYGXOLVQRQMGW-UHFFFAOYSA-N
XLogP3.56
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.56
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-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81494264
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029346
4-[5-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525086
3-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345469
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 66423409
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
3-(4-bromophenyl)-5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazole
CID 926666
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 43102262
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81312269
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536700
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 62535165) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1ccccc1Cc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is XRYGXOLVQRQMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-12-7-5-10(6-8-12)15-18-14(20-19-15)9-11-3-1-2-4-13(11)17/h1-8H,9,17H2.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 285.73 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 62535165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).