4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

C12H18N4O — CID 136984423

IUPAC4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(C)CC(CN)c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C12H18N4O/c1-8(2)6-9(7-13)12-15-11(16-17-12)10-4-3-5-14-10/h3-5,8-9,14H,6-7,13H2,1-2H3
InChIKeyXTILLDOEVRVHGB-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.15
Rot. Bonds5

About 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine

4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (PubChem CID 136984423) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
PubChem CID136984423
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
SMILESCC(C)CC(CN)c1nc(-c2ccc[nH]2)no1
InChIInChI=1S/C12H18N4O/c1-8(2)6-9(7-13)12-15-11(16-17-12)10-4-3-5-14-10/h3-5,8-9,14H,6-7,13H2,1-2H3
InChIKeyXTILLDOEVRVHGB-UHFFFAOYSA-N
XLogP2.15
TPSA80.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-propyl-3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 137001659
2-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 136984470
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 104881013
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 106789676
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
CID 106814760
1-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 136984384
2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 136984506
5-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 136984329
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
3-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pyrazin-2-amine
CID 136984377
1-cyclopropyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 136984473
(1S)-1-[3-(1H-imidazol-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 136820497

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The IUPAC name of 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine (CID 136984423) is 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine.
What is the SMILES notation for 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The canonical SMILES for 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is CC(C)CC(CN)c1nc(-c2ccc[nH]2)no1.
What is the InChIKey of 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
The InChIKey is XTILLDOEVRVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8(2)6-9(7-13)12-15-11(16-17-12)10-4-3-5-14-10/h3-5,8-9,14H,6-7,13H2,1-2H3.
What are the key properties of 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine?
4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine has a molecular weight of 234.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine is sourced from PubChem (CID 136984423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).