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

C12H15N3O — CID 82471879

IUPAC2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCC(C)c1nc(Cc2ccccc2N)no1
InChIInChI=1S/C12H15N3O/c1-8(2)12-14-11(15-16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7,13H2,1-2H3
InChIKeyAQMMKYMLEBVAKD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.37
Rot. Bonds3

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

2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline (PubChem CID 82471879) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
PubChem CID82471879
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline
SMILESCC(C)c1nc(Cc2ccccc2N)no1
InChIInChI=1S/C12H15N3O/c1-8(2)12-14-11(15-16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7,13H2,1-2H3
InChIKeyAQMMKYMLEBVAKD-UHFFFAOYSA-N
XLogP2.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.37
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

1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 62828439
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105696
2-[[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 113391089
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63352544
(R)-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898615
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 55118702
2-[5-[(2-aminophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanol
CID 104827027
5-[1-(azetidin-3-yl)ethyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 116682489
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350470
1-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 61264013
cyclopropyl-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 62695171

Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The IUPAC name of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline (CID 82471879) is 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline.
What is the SMILES notation for 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The canonical SMILES for 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline is CC(C)c1nc(Cc2ccccc2N)no1.
What is the InChIKey of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
The InChIKey is AQMMKYMLEBVAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8(2)12-14-11(15-16-12)7-9-5-3-4-6-10(9)13/h3-6,8H,7,13H2,1-2H3.
What are the key properties of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline?
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline has a molecular weight of 217.27 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]aniline is sourced from PubChem (CID 82471879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).