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

C15H11Cl2N3O — CID 81494264

IUPAC2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C15H11Cl2N3O/c16-11-6-5-10(7-12(11)17)15-19-14(21-20-15)8-9-3-1-2-4-13(9)18/h1-7H,8,18H2
InChIKeyXLGFCHRWCABZSH-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.22
Rot. Bonds3

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

2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 81494264) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID81494264
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C15H11Cl2N3O/c16-11-6-5-10(7-12(11)17)15-19-14(21-20-15)8-9-3-1-2-4-13(9)18/h1-7H,8,18H2
InChIKeyXLGFCHRWCABZSH-UHFFFAOYSA-N
XLogP4.22
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.22
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535165
2-[[3-(3-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 66423409
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 81492497
4-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 63092250
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
2-[[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62536135
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536700
[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl thiocyanate
CID 91320388
[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536508

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 81494264) is 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1ccccc1Cc1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is XLGFCHRWCABZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c16-11-6-5-10(7-12(11)17)15-19-14(21-20-15)8-9-3-1-2-4-13(9)18/h1-7H,8,18H2.
What are the key properties of 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 320.18 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 81494264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).