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

C12H16ClN3O — CID 75480838

IUPAC4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCCCc1noc(Cc2ccc(N)cc2)n1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-2-3-11-14-12(16-15-11)8-9-4-6-10(13)7-5-9;/h4-7H,2-3,8,13H2,1H3;1H
InChIKeyNGSAABHZKQBLSO-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.62
Rot. Bonds4

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

4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (PubChem CID 75480838) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.

Molecular Properties

Compound Name4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
PubChem CID75480838
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride
SMILESCCCc1noc(Cc2ccc(N)cc2)n1.Cl
InChIInChI=1S/C12H15N3O.ClH/c1-2-3-11-14-12(16-15-11)8-9-4-6-10(13)7-5-9;/h4-7H,2-3,8,13H2,1H3;1H
InChIKeyNGSAABHZKQBLSO-UHFFFAOYSA-N
XLogP2.62
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.62
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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Related Compounds

2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335873
4-[[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62798238
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 62330251
4-[[3-[(2-methylphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 100802328
N-[[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342165
5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-amine
CID 63692412
4-methyl-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79141342
4-chloro-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79134181
[5-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 121210194
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]methanamine;hydrochloride
CID 23301773
4-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 116703853

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The IUPAC name of 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride (CID 75480838) is 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride.
What is the SMILES notation for 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The canonical SMILES for 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is CCCc1noc(Cc2ccc(N)cc2)n1.Cl.
What is the InChIKey of 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
The InChIKey is NGSAABHZKQBLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.ClH/c1-2-3-11-14-12(16-15-11)8-9-4-6-10(13)7-5-9;/h4-7H,2-3,8,13H2,1H3;1H.
What are the key properties of 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride?
4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride has a molecular weight of 253.73 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline;hydrochloride is sourced from PubChem (CID 75480838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).