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

C10H12ClN3O — CID 75480866

IUPAC4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCc1noc(Cc2ccc(N)cc2)n1.Cl
InChIInChI=1S/C10H11N3O.ClH/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8;/h2-5H,6,11H2,1H3;1H
InChIKeyFQXFUNGGYGTBQW-UHFFFAOYSA-N
MW225.68 g/mol
LogP1.97
Rot. Bonds2

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

4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (PubChem CID 75480866) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
PubChem CID75480866
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCc1noc(Cc2ccc(N)cc2)n1.Cl
InChIInChI=1S/C10H11N3O.ClH/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8;/h2-5H,6,11H2,1H3;1H
InChIKeyFQXFUNGGYGTBQW-UHFFFAOYSA-N
XLogP1.97
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The IUPAC name of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (CID 75480866) is 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is Cc1noc(Cc2ccc(N)cc2)n1.Cl.
What is the InChIKey of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The InChIKey is FQXFUNGGYGTBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O.ClH/c1-7-12-10(14-13-7)6-8-2-4-9(11)5-3-8;/h2-5H,6,11H2,1H3;1H.
What are the key properties of 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride has a molecular weight of 225.68 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 75480866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).