5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline

C9H9ClN4O — CID 115112709

IUPAC5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
SMILESNCc1nc(-c2ccc(Cl)c(N)c2)no1
InChIInChI=1S/C9H9ClN4O/c10-6-2-1-5(3-7(6)12)9-13-8(4-11)15-14-9/h1-3H,4,11-12H2
InChIKeyAWYWABSGKNLBHY-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.43
Rot. Bonds2

About 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline (PubChem CID 115112709) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
PubChem CID115112709
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
SMILESNCc1nc(-c2ccc(Cl)c(N)c2)no1
InChIInChI=1S/C9H9ClN4O/c10-6-2-1-5(3-7(6)12)9-13-8(4-11)15-14-9/h1-3H,4,11-12H2
InChIKeyAWYWABSGKNLBHY-UHFFFAOYSA-N
XLogP1.43
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82473258
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
2-[[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 81494264
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-chloroaniline
CID 82788167
[3-(3-chloro-1-methylindol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117411447
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2,3-dimethylaniline
CID 115112711
[3-(2,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 71829645
2-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115565498
[3-(3-chloro-4-cyclopropylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117498901
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
[3-(6-chloro-2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117348084
[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline?
The IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline (CID 115112709) is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline.
What is the SMILES notation for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline?
The canonical SMILES for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline is NCc1nc(-c2ccc(Cl)c(N)c2)no1.
What is the InChIKey of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline?
The InChIKey is AWYWABSGKNLBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4O/c10-6-2-1-5(3-7(6)12)9-13-8(4-11)15-14-9/h1-3H,4,11-12H2.
What are the key properties of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline?
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline has a molecular weight of 224.65 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline is sourced from PubChem (CID 115112709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).