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

C12H16ClN3O — CID 75480858

IUPAC4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCC(C)c1noc(Cc2ccc(N)cc2)n1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-8(2)12-14-11(16-15-12)7-9-3-5-10(13)6-4-9;/h3-6,8H,7,13H2,1-2H3;1H
InChIKeyQBUZDRIAYHIGJN-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.79
Rot. Bonds3

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

4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (PubChem CID 75480858) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
PubChem CID75480858
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCC(C)c1noc(Cc2ccc(N)cc2)n1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-8(2)12-14-11(16-15-12)7-9-3-5-10(13)6-4-9;/h3-6,8H,7,13H2,1-2H3;1H
InChIKeyQBUZDRIAYHIGJN-UHFFFAOYSA-N
XLogP2.79
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.79
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-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The IUPAC name of 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (CID 75480858) is 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is CC(C)c1noc(Cc2ccc(N)cc2)n1.Cl.
What is the InChIKey of 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The InChIKey is QBUZDRIAYHIGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-8(2)12-14-11(16-15-12)7-9-3-5-10(13)6-4-9;/h3-6,8H,7,13H2,1-2H3;1H.
What are the key properties of 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 75480858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).